CID 503498

Chembl178982

Structural Information

Molecular Formula
C29H41ClF2N4O9
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](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C29H41ClF2N4O9/c1-15(2)11-21(34-26(40)20(7-8-24(37)38)36-29(44)45-14-16(3)4)27(41)35-22(13-23(31)32)25(39)33-10-9-17-5-6-18(28(42)43)12-19(17)30/h5-6,12,15-16,20-23H,7-11,13-14H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)(H,36,44)(H,37,38)(H,42,43)/t20-,21-,22-/m0/s1
InChIKey
YXLKUMXBZZUGHU-FKBYEOEOSA-N
Compound name
4-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-(2-methylpropoxycarbonylamino)butanoyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

662.253 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.26028 234.6
[M+Na]+ 685.24222 249.5
[M-H]- 661.24572 251.0
[M+NH4]+ 680.28682 249.7
[M+K]+ 701.21616 246.1
[M+H-H2O]+ 645.25026 237.6
[M+HCOO]- 707.25120 217.5
[M+CH3COO]- 721.26685 278.8
[M+Na-2H]- 683.22767 227.7
[M]+ 662.25245 226.0
[M]- 662.25355 226.0
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.