CID 500677

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

Structural Information

Molecular Formula
C31H40N4O7
SMILES
CC(C)(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/c1-8-18-16-31(18,27(38)39)34-25(36)22-15-19(41-23-13-14-32-21-12-10-9-11-20(21)23)17-35(22)26(37)24(29(2,3)4)33-28(40)42-30(5,6)7/h8-14,18-19,22,24H,1,15-17H2,2-7H3,(H,33,40)(H,34,36)(H,38,39)/t18-,19+,22-,24+,31?/m0/s1
InChIKey
DDFUZAULQGHJAW-OQNPFJRWSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 231.5
[M+Na]+ 603.27892 233.0
[M-H]- 579.28242 237.2
[M+NH4]+ 598.32352 231.0
[M+K]+ 619.25286 230.5
[M+H-H2O]+ 563.28696 226.5
[M+HCOO]- 625.28790 239.9
[M+CH3COO]- 639.30355 259.0
[M+Na-2H]- 601.26437 229.8
[M]+ 580.28915 236.6
[M]- 580.29025 236.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.