CID 507530

(4s)-5-[[(1s)-1-[[(1r)-2-[2-(2-chlorophenyl)ethylamino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C26H37ClN4O8S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=CC=C1Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C26H37ClN4O8S/c1-15(2)13-19(30-25(38)18(7-9-22(33)34)29-21(32)8-10-23(35)36)26(39)31-20(14-40)24(37)28-12-11-16-5-3-4-6-17(16)27/h3-6,15,18-20,40H,7-14H2,1-2H3,(H,28,37)(H,29,32)(H,30,38)(H,31,39)(H,33,34)(H,35,36)/t18-,19-,20-/m0/s1
InChIKey
CDOIISSCWILBOW-UFYCRDLUSA-N
Compound name
(4S)-4-(3-carboxypropanoylamino)-5-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.20938 233.3
[M+Na]+ 623.19132 246.5
[M-H]- 599.19482 243.7
[M+NH4]+ 618.23592 243.3
[M+K]+ 639.16526 240.8
[M+H-H2O]+ 583.19936 229.4
[M+HCOO]- 645.20030 220.7
[M+CH3COO]- 659.21595 264.3
[M+Na-2H]- 621.17677 226.8
[M]+ 600.20155 226.7
[M]- 600.20265 226.7
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.