CID 5277165

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

Structural Information

Molecular Formula
C42H53N5O9S
SMILES
CC(C)S(=O)(=O)NC(=O)[C@]1(C[C@H]1C=C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C3CCCC3)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C42H53N5O9S/c1-8-28-23-42(28,39(50)46-57(52,53)25(2)3)45-37(48)34-21-30(24-47(34)38(49)36(27-16-12-13-17-27)44-40(51)56-41(4,5)6)55-35-22-32(26-14-10-9-11-15-26)43-33-20-29(54-7)18-19-31(33)35/h8-11,14-15,18-20,22,25,27-28,30,34,36H,1,12-13,16-17,21,23-24H2,2-7H3,(H,44,51)(H,45,48)(H,46,50)/t28-,30-,34+,36+,42-/m1/s1
InChIKey
PFZHGGKTZQKDGC-VYKJYLEMSA-N
Compound name
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(propan-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.3564 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.36368 245.0
[M+Na]+ 826.34562 255.6
[M-H]- 802.34912 248.6
[M+NH4]+ 821.39022 250.1
[M+K]+ 842.31956 245.5
[M+H-H2O]+ 786.35366 222.7
[M+HCOO]- 848.35460 251.4
[M+CH3COO]- 862.37025 297.0
[M+Na-2H]- 824.33107 263.8
[M]+ 803.35585 276.2
[M]- 803.35695 276.2
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.