CID 507481

3-chloro-4-[2-[[(2r)-2-[[(2s)-4-methyl-2-[[(2s)-3-methyl-2-(tetrahydrofuran-3-ylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-sulfanyl-propanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C29H43ClN4O8S
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](C(C)C)NC(=O)OCC2CCOC2
InChI
InChI=1S/C29H43ClN4O8S/c1-16(2)11-22(32-27(37)24(17(3)4)34-29(40)42-14-18-8-10-41-13-18)26(36)33-23(15-43)25(35)31-9-7-19-5-6-20(28(38)39)12-21(19)30/h5-6,12,16-18,22-24,43H,7-11,13-15H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)(H,34,40)(H,38,39)/t18?,22-,23-,24-/m0/s1
InChIKey
KBFQSLOBHAKMCU-DJVBROGYSA-N
Compound name
3-chloro-4-[2-[[(2R)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(oxolan-3-ylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.249 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.25628 254.1
[M+Na]+ 665.23822 247.4
[M-H]- 641.24172 257.4
[M+NH4]+ 660.28282 257.1
[M+K]+ 681.21216 248.7
[M+H-H2O]+ 625.24626 247.0
[M+HCOO]- 687.24720 256.5
[M+CH3COO]- 701.26285 273.4
[M+Na-2H]- 663.22367 242.6
[M]+ 642.24845 259.4
[M]- 642.24955 259.4
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.