CID 507567

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

Structural Information

Molecular Formula
C50H64N8O13S
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=N4
InChI
InChI=1S/C50H64N8O13S/c1-30(59)53-38(28-42(64)65)49(70)54-36(21-23-41(62)63)47(68)58-44(43(32-15-7-3-8-16-32)33-17-9-4-10-18-33)50(71)55-35(20-22-40(60)61)46(67)56-37(27-31-13-5-2-6-14-31)48(69)57-39(29-72)45(66)52-26-24-34-19-11-12-25-51-34/h3-4,7-12,15-19,25,31,35-39,43-44,72H,2,5-6,13-14,20-24,26-29H2,1H3,(H,52,66)(H,53,59)(H,54,70)(H,55,71)(H,56,67)(H,57,69)(H,58,68)(H,60,61)(H,62,63)(H,64,65)/t35-,36-,37-,38-,39-,44-/m0/s1
InChIKey
LLICHNYQDQVHMR-JNLIVQRCSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2R)-1-oxo-1-(2-pyridin-2-ylethylamino)-3-sulfanylpropan-2-yl]amino]propan-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

1016.43134 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.4386 307.8
[M+Na]+ 1039.4206 305.9
[M-H]- 1015.4241 314.7
[M+NH4]+ 1034.4652 310.6
[M+K]+ 1055.3945 299.1
[M+H-H2O]+ 999.42860 281.3
[M+HCOO]- 1061.4295 310.1
[M+CH3COO]- 1075.4452 311.7
[M+Na-2H]- 1037.4060 345.2
[M]+ 1016.4308 353.1
[M]- 1016.4319 353.1
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.