CID 507621

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

Structural Information

Molecular Formula
C34H49F3N4O7
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2)C(=O)O)F)C3CCCCC3
InChI
InChI=1S/C34H49F3N4O7/c1-19(2)18-48-34(47)40-29(20(3)4)32(44)41-17-24(21-8-6-5-7-9-21)15-27(41)31(43)39-26(16-28(36)37)30(42)38-13-12-22-10-11-23(33(45)46)14-25(22)35/h10-11,14,19-21,24,26-29H,5-9,12-13,15-18H2,1-4H3,(H,38,42)(H,39,43)(H,40,47)(H,45,46)/t24-,26+,27+,29+/m1/s1
InChIKey
WXXVOKPFYDMVJP-BZTWYALFSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4S)-4-cyclohexyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.35535 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.36263 257.7
[M+Na]+ 705.34457 250.1
[M-H]- 681.34807 257.4
[M+NH4]+ 700.38917 254.1
[M+K]+ 721.31851 250.5
[M+H-H2O]+ 665.35261 246.4
[M+HCOO]- 727.35355 260.2
[M+CH3COO]- 741.36920 283.4
[M+Na-2H]- 703.33002 240.1
[M]+ 682.35480 250.5
[M]- 682.35590 250.5
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.