CID 507622

3-chloro-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]benzoic acid

Structural Information

Molecular Formula
C34H49ClF2N4O7
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)Cl)C3CCCCC3
InChI
InChI=1S/C34H49ClF2N4O7/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
ZKFNRJXUJFWWIS-BZTWYALFSA-N
Compound name
3-chloro-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]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3258 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.33308 258.8
[M+Na]+ 721.31502 252.0
[M-H]- 697.31852 260.3
[M+NH4]+ 716.35962 255.9
[M+K]+ 737.28896 251.4
[M+H-H2O]+ 681.32306 249.6
[M+HCOO]- 743.32400 258.5
[M+CH3COO]- 757.33965 283.9
[M+Na-2H]- 719.30047 241.8
[M]+ 698.32525 255.7
[M]- 698.32635 255.7
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.