CID 503496

3-chloro-4-[2-[[(2r)-2-[[(2s)-2-[[(2s)-5-hydroxy-2-(isobutoxycarbonylamino)-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C28H41ClN4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H41ClN4O9S/c1-15(2)11-21(31-25(37)20(7-8-23(34)35)33-28(41)42-13-16(3)4)26(38)32-22(14-43)24(36)30-10-9-17-5-6-18(27(39)40)12-19(17)29/h5-6,12,15-16,20-22,43H,7-11,13-14H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,41)(H,34,35)(H,39,40)/t20-,21-,22-/m0/s1
InChIKey
BMZCNNDNFOPBLI-FKBYEOEOSA-N
Compound name
4-[2-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.2283 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.23558 241.7
[M+Na]+ 667.21752 254.3
[M-H]- 643.22102 253.6
[M+NH4]+ 662.26212 254.0
[M+K]+ 683.19146 250.3
[M+H-H2O]+ 627.22556 243.8
[M+HCOO]- 689.22650 226.2
[M+CH3COO]- 703.24215 273.5
[M+Na-2H]- 665.20297 232.6
[M]+ 644.22775 235.8
[M]- 644.22885 235.8
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.