CID 503480

(4s)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-benzhydryl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-3-[methyl(phenethyl)amino]-2,3-dioxo-1-(sulfanylmethyl)propyl]amino]-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C53H67N7O14S
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)C(=O)N(C)CCC4=CC=CC=C4
InChI
InChI=1S/C53H67N7O14S/c1-32(61)54-40(30-44(66)67)51(72)55-38(24-26-43(64)65)49(70)59-46(45(35-19-11-5-12-20-35)36-21-13-6-14-22-36)52(73)56-37(23-25-42(62)63)48(69)57-39(29-34-17-9-4-10-18-34)50(71)58-41(31-75)47(68)53(74)60(2)28-27-33-15-7-3-8-16-33/h3,5-8,11-16,19-22,34,37-41,45-46,75H,4,9-10,17-18,23-31H2,1-2H3,(H,54,61)(H,55,72)(H,56,73)(H,57,69)(H,58,71)(H,59,70)(H,62,63)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,46-/m0/s1
InChIKey
NOEURJRAPIPLKG-HWEVAMLISA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-[[(2R)-4-[methyl(2-phenylethyl)amino]-3,4-dioxo-1-sulfanylbutan-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

1
References

0
Patents

1057.4467 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.4540 318.0
[M+Na]+ 1080.4359 315.8
[M-H]- 1056.4394 328.0
[M+NH4]+ 1075.4805 321.5
[M+K]+ 1096.4099 308.7
[M+H-H2O]+ 1040.4440 291.5
[M+HCOO]- 1102.4449 320.8
[M+CH3COO]- 1116.4606 322.2
[M+Na-2H]- 1078.4214 358.6
[M]+ 1057.4462 366.0
[M]- 1057.4472 366.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.