CID 5277202

(2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-2-[(1-hydroxycyclopropanecarbonyl)amino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C40H47N5O9S
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)NC(=O)C7(CC7)O
InChI
InChI=1S/C40H47N5O9S/c1-6-24-21-40(24,37(49)44-55(51,52)27-13-14-27)43-34(46)31-19-26(22-45(31)35(47)33(38(2,3)4)42-36(48)39(50)16-17-39)54-32-20-29(23-10-8-7-9-11-23)41-30-18-25(53-5)12-15-28(30)32/h6-12,15,18,20,24,26-27,31,33,50H,1,13-14,16-17,19,21-22H2,2-5H3,(H,42,48)(H,43,46)(H,44,49)/t24-,26-,31+,33-,40-/m1/s1
InChIKey
DDNXKYAQRKADSD-MRGLZQARSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(1-hydroxycyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

773.30945 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.31673 234.3
[M+Na]+ 796.29867 245.8
[M-H]- 772.30217 236.9
[M+NH4]+ 791.34327 238.7
[M+K]+ 812.27261 234.1
[M+H-H2O]+ 756.30671 230.5
[M+HCOO]- 818.30765 240.4
[M+CH3COO]- 832.32330 278.7
[M+Na-2H]- 794.28412 252.3
[M]+ 773.30890 255.2
[M]- 773.31000 255.2
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

patents stripe