CID 507500

(4s)-4-[(3-aminopyridine-4-carbonyl)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
C28H37ClN6O6S
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=NC=C2)N
InChI
InChI=1S/C28H37ClN6O6S/c1-16(2)13-22(28(41)35-23(15-42)26(39)32-12-9-17-5-3-4-6-19(17)29)34-27(40)21(7-8-24(36)37)33-25(38)18-10-11-31-14-20(18)30/h3-6,10-11,14,16,21-23,42H,7-9,12-13,15,30H2,1-2H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t21-,22-,23-/m0/s1
InChIKey
VHVDLNJAMAEDKD-VABKMULXSA-N
Compound name
(4S)-4-[(3-aminopyridine-4-carbonyl)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

620.2184 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.22568 241.6
[M+Na]+ 643.20762 236.9
[M-H]- 619.21112 243.1
[M+NH4]+ 638.25222 239.8
[M+K]+ 659.18156 235.1
[M+H-H2O]+ 603.21566 232.5
[M+HCOO]- 665.21660 246.9
[M+CH3COO]- 679.23225 272.6
[M+Na-2H]- 641.19307 234.2
[M]+ 620.21785 244.6
[M]- 620.21895 244.6
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.