CID 500760

(2r)-1-[[(2s,4r)-1-[(2s)-2-(isopropylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H45N5O7
SMILES
CC(C)NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)C(C)(C)C
InChI
InChI=1S/C37H45N5O7/c1-8-23-19-37(23,34(45)46)41-32(43)29-17-25(20-42(29)33(44)31(36(4,5)6)40-35(47)38-21(2)3)49-30-18-27(22-12-10-9-11-13-22)39-28-16-24(48-7)14-15-26(28)30/h8-16,18,21,23,25,29,31H,1,17,19-20H2,2-7H3,(H,41,43)(H,45,46)(H2,38,40,47)/t23-,25+,29-,31+,37?/m0/s1
InChIKey
HEKBRZUJMIROFL-ZLANLPSSSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylcarbamoylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-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

671.3319 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.33918 247.2
[M+Na]+ 694.32112 246.7
[M-H]- 670.32462 255.4
[M+NH4]+ 689.36572 242.3
[M+K]+ 710.29506 244.3
[M+H-H2O]+ 654.32916 240.7
[M+HCOO]- 716.33010 256.4
[M+CH3COO]- 730.34575 280.5
[M+Na-2H]- 692.30657 242.7
[M]+ 671.33135 251.8
[M]- 671.33245 251.8
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.