CID 500685

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methylpentanoyl}(2s,4r)-4-(4-quinolyloxy)pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C31H40N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC=NC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H40N4O7/c1-7-18(3)25(33-29(40)42-30(4,5)6)27(37)35-17-20(41-24-13-14-32-22-12-10-9-11-21(22)24)15-23(35)26(36)34-31(28(38)39)16-19(31)8-2/h8-14,18-20,23,25H,2,7,15-17H2,1,3-6H3,(H,33,40)(H,34,36)(H,38,39)/t18-,19-,20+,23-,25-,31?/m0/s1
InChIKey
BYZZAVKVPSKLES-NKLUVUGLSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2897 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29698 231.6
[M+Na]+ 603.27892 232.5
[M-H]- 579.28242 237.0
[M+NH4]+ 598.32352 230.8
[M+K]+ 619.25286 229.7
[M+H-H2O]+ 563.28696 225.9
[M+HCOO]- 625.28790 240.7
[M+CH3COO]- 639.30355 260.1
[M+Na-2H]- 601.26437 227.1
[M]+ 580.28915 236.7
[M]- 580.29025 236.7
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.