CID 500833

(2r)-1-({1-[(2s)-3,3-dimethyl-2-(phenylcarbonylamino)butanoyl](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)[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
InChI
InChI=1S/C40H42N4O7/c1-6-26-22-40(26,38(48)49)43-36(46)32-20-28(23-44(32)37(47)34(39(2,3)4)42-35(45)25-15-11-8-12-16-25)51-33-21-30(24-13-9-7-10-14-24)41-31-19-27(50-5)17-18-29(31)33/h6-19,21,26,28,32,34H,1,20,22-23H2,2-5H3,(H,42,45)(H,43,46)(H,48,49)/t26-,28+,32-,34+,40?/m0/s1
InChIKey
GBWSDEIDHVMZMA-FKKFWXIESA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-benzamido-3,3-dimethylbutanoyl]-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 251.0
[M+Na]+ 713.29458 250.9
[M-H]- 689.29808 261.7
[M+NH4]+ 708.33918 244.7
[M+K]+ 729.26852 247.9
[M+H-H2O]+ 673.30262 242.4
[M+HCOO]- 735.30356 260.2
[M+CH3COO]- 749.31921 279.3
[M+Na-2H]- 711.28003 247.0
[M]+ 690.30481 254.6
[M]- 690.30591 254.6
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.