CID 500792

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

Structural Information

Molecular Formula
C38H39FN4O6
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)F
InChI
InChI=1S/C38H39FN4O6/c1-5-24-20-38(24,37(46)47)42-35(44)32-18-28(21-43(32)36(45)34(22(2)3)40-26-13-11-25(39)12-14-26)49-33-19-30(23-9-7-6-8-10-23)41-31-17-27(48-4)15-16-29(31)33/h5-17,19,22,24,28,32,34,40H,1,18,20-21H2,2-4H3,(H,42,44)(H,46,47)/t24-,28+,32-,34-,38?/m0/s1
InChIKey
NJLWRHRITDUNMV-QMDDSTMZSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(4-fluoroanilino)-3-methylbutanoyl]-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

666.28534 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.29262 245.9
[M+Na]+ 689.27456 247.4
[M-H]- 665.27806 255.7
[M+NH4]+ 684.31916 240.8
[M+K]+ 705.24850 242.7
[M+H-H2O]+ 649.28260 235.7
[M+HCOO]- 711.28354 256.0
[M+CH3COO]- 725.29919 276.8
[M+Na-2H]- 687.26001 239.4
[M]+ 666.28479 248.4
[M]- 666.28589 248.4
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.