CID 15956242

Carbamic acid, [(1s)-1-[[(4r)-2-[[[2-ethenyl-1-[[(phenylsulfonyl)amino]carbonyl]cyclopropyl]amino]carbonyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C43H49N5O9S
SMILES
CC(C)[C@@H](C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C43H49N5O9S/c1-8-28-24-43(28,40(51)47-58(53,54)31-17-13-10-14-18-31)46-38(49)35-22-30(25-48(35)39(50)37(26(2)3)45-41(52)57-42(4,5)6)56-36-23-33(27-15-11-9-12-16-27)44-34-21-29(55-7)19-20-32(34)36/h8-21,23,26,28,30,35,37H,1,22,24-25H2,2-7H3,(H,45,52)(H,46,49)(H,47,51)/t28?,30?,35?,37-,43?/m0/s1
InChIKey
DOPXVAXGWPVYNM-UCMUFLABSA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.3251 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.33238 245.5
[M+Na]+ 834.31432 257.1
[M-H]- 810.31782 249.2
[M+NH4]+ 829.35892 250.9
[M+K]+ 850.28826 242.3
[M+H-H2O]+ 794.32236 223.2
[M+HCOO]- 856.32330 252.3
[M+CH3COO]- 870.33895 299.1
[M+Na-2H]- 832.29977 267.4
[M]+ 811.32455 281.2
[M]- 811.32565 281.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.