CID 5277185

Carbamic acid, [(1s)-2-[(2s,4r)-2-[[[1-[[(cyclobutylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-1-pyrrolidinyl]-1-cyclopentyl-2-oxoethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C43H53N5O9S
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CCC4)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C43H53N5O9S/c1-6-28-24-43(28,40(51)47-58(53,54)31-17-12-18-31)46-38(49)35-22-30(25-48(35)39(50)37(27-15-10-11-16-27)45-41(52)57-42(2,3)4)56-36-23-33(26-13-8-7-9-14-26)44-34-21-29(55-5)19-20-32(34)36/h6-9,13-14,19-21,23,27-28,30-31,35,37H,1,10-12,15-18,22,24-25H2,2-5H3,(H,45,52)(H,46,49)(H,47,51)/t28-,30-,35+,37+,43-/m1/s1
InChIKey
UPBQFGYKOOVNGN-XRFBRJQWSA-N
Compound name
tert-butyl N-[(1S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclobutylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.3564 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.36368 255.1
[M+Na]+ 838.34562 265.2
[M-H]- 814.34912 257.5
[M+NH4]+ 833.39022 259.4
[M+K]+ 854.31956 255.7
[M+H-H2O]+ 798.35366 232.2
[M+HCOO]- 860.35460 260.5
[M+CH3COO]- 874.37025 297.0
[M+Na-2H]- 836.33107 271.4
[M]+ 815.35585 282.2
[M]- 815.35695 282.2
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

No patent data available for this compound.