CID 500680

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

Structural Information

Molecular Formula
C30H38N4O8
SMILES
C[C@@H]([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)OC
InChI
InChI=1S/C30H38N4O8/c1-7-18-15-30(18,27(37)38)33-25(35)22-14-19(41-23-12-13-31-21-11-9-8-10-20(21)23)16-34(22)26(36)24(17(2)40-6)32-28(39)42-29(3,4)5/h7-13,17-19,22,24H,1,14-16H2,2-6H3,(H,32,39)(H,33,35)(H,37,38)/t17-,18-,19+,22-,24-,30?/m0/s1
InChIKey
LBVGMHGKVZQPSO-YXBWZURASA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S,3S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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

582.269 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27628 229.9
[M+Na]+ 605.25822 230.9
[M-H]- 581.26172 235.5
[M+NH4]+ 600.30282 228.9
[M+K]+ 621.23216 229.1
[M+H-H2O]+ 565.26626 224.4
[M+HCOO]- 627.26720 239.4
[M+CH3COO]- 641.28285 259.6
[M+Na-2H]- 603.24367 226.3
[M]+ 582.26845 236.1
[M]- 582.26955 236.1
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.