CID 507499

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

Structural Information

Molecular Formula
C29H38ClN5O7S
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)C2=C(C=CC(=C2)O)N
InChI
InChI=1S/C29H38ClN5O7S/c1-16(2)13-23(29(42)35-24(15-43)27(40)32-12-11-17-5-3-4-6-20(17)30)34-28(41)22(9-10-25(37)38)33-26(39)19-14-18(36)7-8-21(19)31/h3-8,14,16,22-24,36,43H,9-13,15,31H2,1-2H3,(H,32,40)(H,33,39)(H,34,41)(H,35,42)(H,37,38)/t22-,23-,24-/m0/s1
InChIKey
PVDIWMCNFORTNE-HJOGWXRNSA-N
Compound name
(4S)-4-[(2-amino-5-hydroxybenzoyl)amino]-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

635.218 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.22528 246.0
[M+Na]+ 658.20722 240.8
[M-H]- 634.21072 247.1
[M+NH4]+ 653.25182 244.1
[M+K]+ 674.18116 239.5
[M+H-H2O]+ 618.21526 237.5
[M+HCOO]- 680.21620 250.7
[M+CH3COO]- 694.23185 274.8
[M+Na-2H]- 656.19267 236.7
[M]+ 635.21745 248.7
[M]- 635.21855 248.7
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.