CID 507554

(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-(2-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

Molecular Formula
C52H67N7O14S
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=C4OC
InChI
InChI=1S/C52H67N7O14S/c1-31(60)54-39(29-44(65)66)51(71)55-37(23-25-43(63)64)49(69)59-46(45(34-17-8-4-9-18-34)35-19-10-5-11-20-35)52(72)56-36(22-24-42(61)62)48(68)57-38(28-32-14-6-3-7-15-32)50(70)58-40(30-74)47(67)53-27-26-33-16-12-13-21-41(33)73-2/h4-5,8-13,16-21,32,36-40,45-46,74H,3,6-7,14-15,22-30H2,1-2H3,(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)/t36-,37-,38-,39-,40-,46-/m0/s1
InChIKey
WYJVEQGSIDNCGD-ZVNYPHDXSA-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-(2-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1045.4467 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.