PubChemLite - Nsc676591 (C32H33ClN2O10S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=C(C(=O)CC(C3)(C)C)C(=C(C2=S)C#N)C4=CC=C(C=C4)Cl)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C32H33ClN2O10S/c1-15(36)41-14-24-27(42-16(2)37)28(43-17(3)38)29(44-18(4)39)30(45-24)35-22-11-32(5,6)12-23(40)26(22)25(21(13-34)31(35)46)19-7-9-20(33)10-8-19/h7-10,24,27-30H,11-12,14H2,1-6H3

InChIKey

AQVQSVZZUCRWPY-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-2-sulfanylidene-6,8-dihydroquinolin-1-yl]oxan-2-yl]methyl acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	673.16168	246.3
[M+Na]+	695.14362	253.8
[M-H]-	671.14712	253.4
[M+NH4]+	690.18822	247.2
[M+K]+	711.11756	251.0
[M+H-H2O]+	655.15166	233.0
[M+HCOO]-	717.15260	244.2
[M+CH3COO]-	731.16825	276.2
[M+Na-2H]-	693.12907	239.6
[M]+	672.15385	252.2
[M]-	672.15495	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.16168

246.3

[M+Na]+

695.14362

253.8

[M-H]-

671.14712

253.4

[M+NH4]+

690.18822

247.2

[M+K]+

711.11756

251.0

[M+H-H2O]+

655.15166

233.0

[M+HCOO]-

717.15260

244.2

[M+CH3COO]-

731.16825

276.2

[M+Na-2H]-

693.12907

239.6

[M]+

672.15385

252.2

[M]-

672.15495

252.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc676591

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe