CID 507615

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

Structural Information

Molecular Formula
C34H44F2N4O7
SMILES
CC[C@@H](C(=O)NCCC1=C(C=C(C=C1F)C(=O)O)F)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)C3=CC=CC=C3
InChI
InChI=1S/C34H44F2N4O7/c1-6-27(30(41)37-13-12-24-25(35)14-22(33(44)45)15-26(24)36)38-31(42)28-16-23(21-10-8-7-9-11-21)17-40(28)32(43)29(20(4)5)39-34(46)47-18-19(2)3/h7-11,14-15,19-20,23,27-29H,6,12-13,16-18H2,1-5H3,(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t23-,27+,28+,29+/m1/s1
InChIKey
QPVKUKHMQGTBMU-KERJZVRCSA-N
Compound name
3,5-difluoro-4-[2-[[(2S)-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3178 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.32508 255.8
[M+Na]+ 681.30702 251.6
[M-H]- 657.31052 258.6
[M+NH4]+ 676.35162 253.6
[M+K]+ 697.28096 251.4
[M+H-H2O]+ 641.31506 244.5
[M+HCOO]- 703.31600 264.2
[M+CH3COO]- 717.33165 280.3
[M+Na-2H]- 679.29247 241.1
[M]+ 658.31725 254.5
[M]- 658.31835 254.5
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.