CID 500788

(2r)-1-[(1-{(2s)-3-methyl-2-[(4-nitrophenyl)amino]butanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H39N5O8
SMILES
CC(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=C3C=CC(=C4)OC)C5=CC=CC=C5)NC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C38H39N5O8/c1-5-24-20-38(24,37(46)47)41-35(44)32-18-28(21-42(32)36(45)34(22(2)3)39-25-11-13-26(14-12-25)43(48)49)51-33-19-30(23-9-7-6-8-10-23)40-31-17-27(50-4)15-16-29(31)33/h5-17,19,22,24,28,32,34,39H,1,18,20-21H2,2-4H3,(H,41,44)(H,46,47)/t24-,28+,32-,34-,38?/m0/s1
InChIKey
HRHATFUMYROXKJ-QMDDSTMZSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(4-nitroanilino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.27985 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.28713 242.9
[M+Na]+ 716.26907 240.6
[M-H]- 692.27257 253.4
[M+NH4]+ 711.31367 235.3
[M+K]+ 732.24301 233.6
[M+H-H2O]+ 676.27711 237.9
[M+HCOO]- 738.27805 254.3
[M+CH3COO]- 752.29370 274.3
[M+Na-2H]- 714.25452 241.5
[M]+ 693.27930 244.1
[M]- 693.28040 244.1
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.