CID 500789

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

Structural Information

Molecular Formula
C38H39ClN4O6
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)Cl
InChI
InChI=1S/C38H39ClN4O6/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
CZDNCYUWIMSJNN-QMDDSTMZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(4-chloroanilino)-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

682.2558 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.26308 246.9
[M+Na]+ 705.24502 249.0
[M-H]- 681.24852 257.9
[M+NH4]+ 700.28962 242.2
[M+K]+ 721.21896 244.0
[M+H-H2O]+ 665.25306 238.2
[M+HCOO]- 727.25400 254.0
[M+CH3COO]- 741.26965 277.3
[M+Na-2H]- 703.23047 240.8
[M]+ 682.25525 253.1
[M]- 682.25635 253.1
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.