CID 500771

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

Structural Information

Molecular Formula
C39H40N6O10
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)NC6=CC(=C(C=C6)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C39H40N6O10/c1-6-23-20-39(23,37(48)49)42-35(46)32-18-26(55-33-19-28(22-10-8-7-9-11-22)41-29-17-25(54-5)13-14-27(29)33)21-43(32)36(47)34(38(2,3)4)40-24-12-15-30(44(50)51)31(16-24)45(52)53/h6-17,19,23,26,32,34,40H,1,18,20-21H2,2-5H3,(H,42,46)(H,48,49)/t23-,26+,32-,34+,39?/m0/s1
InChIKey
CPCZSXMCJQISEC-FXYIESHGSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(3,4-dinitroanilino)-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

752.2806 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.28788 222.0
[M+Na]+ 775.26982 232.1
[M-H]- 751.27332 227.8
[M+NH4]+ 770.31442 229.4
[M+K]+ 791.24376 222.4
[M+H-H2O]+ 735.27786 204.7
[M+HCOO]- 797.27880 231.2
[M+CH3COO]- 811.29445 275.2
[M+Na-2H]- 773.25527 260.7
[M]+ 752.28005 275.2
[M]- 752.28115 275.2
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.