PubChemLite - (4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-[2-(3-methoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid (C52H67N7O14S)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)NCCC4=CC(=CC=C4)OC

InChI

InChI=1S/C52H67N7O14S/c1-31(60)54-40(29-44(65)66)51(71)55-38(22-24-43(63)64)49(69)59-46(45(34-16-8-4-9-17-34)35-18-10-5-11-19-35)52(72)56-37(21-23-42(61)62)48(68)57-39(28-32-13-6-3-7-14-32)50(70)58-41(30-74)47(67)53-26-25-33-15-12-20-36(27-33)73-2/h4-5,8-12,15-20,27,32,37-41,45-46,74H,3,6-7,13-14,21-26,28-30H2,1-2H3,(H,53,67)(H,54,60)(H,55,71)(H,56,72)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)(H,65,66)/t37-,38-,39-,40-,41-,46-/m0/s1

InChIKey

PIAFVDXNRKWCEB-HWEVAMLISA-N

Compound name

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-1-[2-(3-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1046.4540	316.7
[M+Na]+	1068.4359	315.1
[M-H]-	1044.4394	325.4
[M+NH4]+	1063.4805	320.1
[M+K]+	1084.4099	308.7
[M+H-H2O]+	1028.4440	290.8
[M+HCOO]-	1090.4449	319.4
[M+CH3COO]-	1104.4606	320.9
[M+Na-2H]-	1066.4214	356.7
[M]+	1045.4462	361.9
[M]-	1045.4472	361.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.4540

316.7

[M+Na]+

1068.4359

315.1

[M-H]-

1044.4394

325.4

[M+NH4]+

1063.4805

320.1

[M+K]+

1084.4099

308.7

[M+H-H2O]+

1028.4440

290.8

[M+HCOO]-

1090.4449

319.4

[M+CH3COO]-

1104.4606

320.9

[M+Na-2H]-

1066.4214

356.7

[M]+

1045.4462

361.9

[M]-

1045.4472

361.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-[2-(3-methoxyphenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe