CID 5280110

Allyl n-[(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]carbamate

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)OCC=C
InChI
InChI=1S/C40H47N5O9S/c1-7-18-53-38(49)42-34(39(3,4)5)36(47)45-23-27(20-32(45)35(46)43-40(22-25(40)8-2)37(48)44-55(50,51)28-15-16-28)54-33-21-30(24-12-10-9-11-13-24)41-31-19-26(52-6)14-17-29(31)33/h7-14,17,19,21,25,27-28,32,34H,1-2,15-16,18,20,22-23H2,3-6H3,(H,42,49)(H,43,46)(H,44,48)/t25-,27-,32+,34-,40-/m1/s1
InChIKey
VHVOJAXPIXPLGZ-JMFOHAOMSA-N
Compound name
prop-2-enyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.30945 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.31673 250.2
[M+Na]+ 796.29867 247.1
[M-H]- 772.30217 258.5
[M+NH4]+ 791.34327 238.3
[M+K]+ 812.27261 245.2
[M+H-H2O]+ 756.30671 247.9
[M+HCOO]- 818.30765 254.2
[M+CH3COO]- 832.32330 287.5
[M+Na-2H]- 794.28412 252.8
[M]+ 773.30890 259.5
[M]- 773.31000 259.5
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.