PubChemLite - Nsc667527 (C34H34N2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCCC3)C(=C(C2=S)C#N)C4=CC=CC5=CC=CC=C54)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C34H34N2O9S/c1-18(37)41-17-28-30(42-19(2)38)31(43-20(3)39)32(44-21(4)40)33(45-28)36-27-15-8-7-13-25(27)29(26(16-35)34(36)46)24-14-9-11-22-10-5-6-12-23(22)24/h5-6,9-12,14,28,30-33H,7-8,13,15,17H2,1-4H3

InChIKey

HKIHQXATHLDJDP-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3-cyano-4-naphthalen-1-yl-2-sulfanylidene-5,6,7,8-tetrahydroquinolin-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]+	647.20578	253.4
[M+Na]+	669.18772	258.2
[M-H]-	645.19122	259.3
[M+NH4]+	664.23232	252.2
[M+K]+	685.16166	253.8
[M+H-H2O]+	629.19576	236.7
[M+HCOO]-	691.19670	253.1
[M+CH3COO]-	705.21235	273.1
[M+Na-2H]-	667.17317	246.5
[M]+	646.19795	253.8
[M]-	646.19905	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.20578

253.4

[M+Na]+

669.18772

258.2

[M-H]-

645.19122

259.3

[M+NH4]+

664.23232

252.2

[M+K]+

685.16166

253.8

[M+H-H2O]+

629.19576

236.7

[M+HCOO]-

691.19670

253.1

[M+CH3COO]-

705.21235

273.1

[M+Na-2H]-

667.17317

246.5

[M]+

646.19795

253.8

[M]-

646.19905

253.8

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

Nsc667527

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe