CID 15957444

4-[2-(2-{2-[2-(1-carboxymethyl-cyclopentyl)-acetylamino]-4-methyl-pentanoylamino}-4,4-difluoro-butyrylamino)-ethyl]-3-chloro-benzoic acid

Structural Information

Molecular Formula
C28H38ClF2N3O7
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)CC2(CCCC2)CC(=O)O
InChI
InChI=1S/C28H38ClF2N3O7/c1-16(2)11-20(33-23(35)14-28(15-24(36)37)8-3-4-9-28)26(39)34-21(13-22(30)31)25(38)32-10-7-17-5-6-18(27(40)41)12-19(17)29/h5-6,12,16,20-22H,3-4,7-11,13-15H2,1-2H3,(H,32,38)(H,33,35)(H,34,39)(H,36,37)(H,40,41)/t20-,21-/m1/s1
InChIKey
SKVAAUZCVSWCKE-NHCUHLMSSA-N
Compound name
4-[2-[[(2R)-2-[[(2R)-2-[[2-[1-(carboxymethyl)cyclopentyl]acetyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.23663 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.24391 237.0
[M+Na]+ 624.22585 233.8
[M-H]- 600.22935 236.2
[M+NH4]+ 619.27045 240.7
[M+K]+ 640.19979 232.2
[M+H-H2O]+ 584.23389 230.1
[M+HCOO]- 646.23483 242.2
[M+CH3COO]- 660.25048 262.2
[M+Na-2H]- 622.21130 225.1
[M]+ 601.23608 235.8
[M]- 601.23718 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.