CID 500829

(2r)-1-[(1-{(2s)-2-[(3-hydroxyphenyl)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C40H42N4O8
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=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)C6=CC(=CC=C6)O
InChI
InChI=1S/C40H42N4O8/c1-6-25-21-40(25,38(49)50)43-36(47)32-19-28(22-44(32)37(48)34(39(2,3)4)42-35(46)24-13-10-14-26(45)17-24)52-33-20-30(23-11-8-7-9-12-23)41-31-18-27(51-5)15-16-29(31)33/h6-18,20,25,28,32,34,45H,1,19,21-22H2,2-5H3,(H,42,46)(H,43,47)(H,49,50)/t25-,28+,32-,34+,40?/m0/s1
InChIKey
HPAZTSKJVADTPA-ZOLFWCGHSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(3-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.3003 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.30758 251.4
[M+Na]+ 729.28952 251.2
[M-H]- 705.29302 261.2
[M+NH4]+ 724.33412 244.0
[M+K]+ 745.26346 248.8
[M+H-H2O]+ 689.29756 243.6
[M+HCOO]- 751.29850 259.2
[M+CH3COO]- 765.31415 281.3
[M+Na-2H]- 727.27497 247.2
[M]+ 706.29975 255.4
[M]- 706.30085 255.4
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.