CID 6398347

[4-[[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]amino]-3-pyridyl]azinic acid

Structural Information

Molecular Formula
C41H45N7O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC7=C(C=NC=C7)[N+](=O)[O-]
InChI
InChI=1S/C41H45N7O9S/c1-6-25-21-41(25,39(51)46-58(54,55)28-13-14-28)45-37(49)33-19-27(23-47(33)38(50)36(40(2,3)4)44-30-16-17-42-22-34(30)48(52)53)57-35-20-31(24-10-8-7-9-11-24)43-32-18-26(56-5)12-15-29(32)35/h6-12,15-18,20,22,25,27-28,33,36H,1,13-14,19,21,23H2,2-5H3,(H,42,44)(H,45,49)(H,46,51)/t25-,27-,33+,36-,41-/m1/s1
InChIKey
NVOURJRMFPDFFO-MPHZMRRUSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(3-nitropyridin-4-yl)amino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

811.2999 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.30718 229.4
[M+Na]+ 834.28912 242.0
[M-H]- 810.29262 232.7
[M+NH4]+ 829.33372 235.6
[M+K]+ 850.26306 229.2
[M+H-H2O]+ 794.29716 209.9
[M+HCOO]- 856.29810 237.3
[M+CH3COO]- 870.31375 286.3
[M+Na-2H]- 832.27457 255.9
[M]+ 811.29935 269.1
[M]- 811.30045 269.1
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

patents stripe