CID 500780

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

Structural Information

Molecular Formula
C40H42N4O7
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=CC(=C6)C(=O)C
InChI
InChI=1S/C40H42N4O7/c1-6-27-21-40(27,39(48)49)43-37(46)34-19-30(22-44(34)38(47)36(23(2)3)41-28-14-10-13-26(17-28)24(4)45)51-35-20-32(25-11-8-7-9-12-25)42-33-18-29(50-5)15-16-31(33)35/h6-18,20,23,27,30,34,36,41H,1,19,21-22H2,2-5H3,(H,43,46)(H,48,49)/t27-,30+,34-,36-,40?/m0/s1
InChIKey
MNDNORHQRKSJFQ-IKDLUINMSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(3-acetylanilino)-3-methylbutanoyl]-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

690.30536 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.31264 250.8
[M+Na]+ 713.29458 250.8
[M-H]- 689.29808 261.5
[M+NH4]+ 708.33918 244.4
[M+K]+ 729.26852 247.5
[M+H-H2O]+ 673.30262 241.9
[M+HCOO]- 735.30356 260.5
[M+CH3COO]- 749.31921 282.2
[M+Na-2H]- 711.28003 243.6
[M]+ 690.30481 254.9
[M]- 690.30591 254.9
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.