CID 503499

Chembl68035

Structural Information

Molecular Formula
C29H43ClF2N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C29H43ClF2N4O7/c1-15(2)11-21(35-27(39)24(17(5)6)36-29(42)43-14-16(3)4)26(38)34-22(13-23(31)32)25(37)33-10-9-18-7-8-19(28(40)41)12-20(18)30/h7-8,12,15-17,21-24H,9-11,13-14H2,1-6H3,(H,33,37)(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t21-,22-,24-/m0/s1
InChIKey
IUZHSMGDOMNJSI-FIXSFTCYSA-N
Compound name
3-chloro-4-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

632.2788 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.28608 233.7
[M+Na]+ 655.26802 250.2
[M-H]- 631.27152 249.1
[M+NH4]+ 650.31262 249.5
[M+K]+ 671.24196 247.2
[M+H-H2O]+ 615.27606 237.7
[M+HCOO]- 677.27700 217.8
[M+CH3COO]- 691.29265 277.0
[M+Na-2H]- 653.25347 227.8
[M]+ 632.27825 225.5
[M]- 632.27935 225.5
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.