CID 15956243

Carbamic acid, [(1s)-1-[[(4r)-2-[[[2-ethenyl-1-[[[(phenylmethyl)sulfonyl]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
C44H51N5O9S
SMILES
CC(C)[C@@H](C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)CC3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H51N5O9S/c1-8-30-24-44(30,41(52)48-59(54,55)26-28-15-11-9-12-16-28)47-39(50)36-22-32(25-49(36)40(51)38(27(2)3)46-42(53)58-43(4,5)6)57-37-23-34(29-17-13-10-14-18-29)45-35-21-31(56-7)19-20-33(35)37/h8-21,23,27,30,32,36,38H,1,22,24-26H2,2-7H3,(H,46,53)(H,47,50)(H,48,52)/t30?,32?,36?,38-,44?/m0/s1
InChIKey
DWFDQQQAGCTUDS-PBHHITMJSA-N
Compound name
tert-butyl N-[(2S)-1-[2-[[1-(benzylsulfonylcarbamoyl)-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

825.34076 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.34804 248.1
[M+Na]+ 848.32998 259.8
[M-H]- 824.33348 251.9
[M+NH4]+ 843.37458 253.5
[M+K]+ 864.30392 244.8
[M+H-H2O]+ 808.33802 225.7
[M+HCOO]- 870.33896 254.9
[M+CH3COO]- 884.35461 301.5
[M+Na-2H]- 846.31543 270.1
[M]+ 825.34021 283.8
[M]- 825.34131 283.8
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.