CID 507681

4-[2-[[(2s)-2-[[(4s)-4-cyclohexyl-1-[(2s)-2-hydroxy-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C29H39F4N3O6
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C3CCCCC3)O
InChI
InChI=1S/C29H39F4N3O6/c1-15(2)25(37)28(40)36-14-18(16-6-4-3-5-7-16)12-23(36)27(39)35-22(13-24(32)33)26(38)34-9-8-19-20(30)10-17(29(41)42)11-21(19)31/h10-11,15-16,18,22-25,37H,3-9,12-14H2,1-2H3,(H,34,38)(H,35,39)(H,41,42)/t18-,22+,23?,25+/m1/s1
InChIKey
VLZMELMBMNFBLZ-URVYHALTSA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-4-cyclohexyl-1-[(2S)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.2775 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28478 238.2
[M+Na]+ 624.26672 234.4
[M-H]- 600.27022 236.3
[M+NH4]+ 619.31132 237.9
[M+K]+ 640.24066 232.2
[M+H-H2O]+ 584.27476 226.6
[M+HCOO]- 646.27570 240.0
[M+CH3COO]- 660.29135 264.3
[M+Na-2H]- 622.25217 221.4
[M]+ 601.27695 227.9
[M]- 601.27805 227.9
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.