CID 500649

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-(2-methyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H44N4O7
SMILES
CC1=NC2=CC=CC=C2C(=C1)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C4CCCCC4)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C34H44N4O7/c1-6-22-18-34(22,31(41)42)37-29(39)26-17-23(44-27-16-20(2)35-25-15-11-10-14-24(25)27)19-38(26)30(40)28(21-12-8-7-9-13-21)36-32(43)45-33(3,4)5/h6,10-11,14-16,21-23,26,28H,1,7-9,12-13,17-19H2,2-5H3,(H,36,43)(H,37,39)(H,41,42)/t22-,23+,26-,28-,34?/m0/s1
InChIKey
ZCXLHAJPULDBNO-HEIMZQNDSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(2-methylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.321 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.32828 237.8
[M+Na]+ 643.31022 236.7
[M-H]- 619.31372 245.0
[M+NH4]+ 638.35482 234.9
[M+K]+ 659.28416 233.9
[M+H-H2O]+ 603.31826 231.3
[M+HCOO]- 665.31920 243.8
[M+CH3COO]- 679.33485 266.7
[M+Na-2H]- 641.29567 232.3
[M]+ 620.32045 238.4
[M]- 620.32155 238.4
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.