PubChemLite - Nsc678049 (C32H30N2O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=C3CCC4=CC=CC=C4C3=C(C2=S)C#N)C5=CC=CS5)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C32H30N2O9S2/c1-16(35)39-15-24-28(40-17(2)36)29(41-18(3)37)30(42-19(4)38)31(43-24)34-27(25-10-7-13-45-25)22-12-11-20-8-5-6-9-21(20)26(22)23(14-33)32(34)44/h5-10,13,24,28-31H,11-12,15H2,1-4H3

InChIKey

RXGHYFCGJKFNMH-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(1-cyano-2-sulfanylidene-4-thiophen-2-yl-5,6-dihydrobenzo[f]isoquinolin-3-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]+	651.14658	256.7
[M+Na]+	673.12852	262.8
[M-H]-	649.13202	263.6
[M+NH4]+	668.17312	258.0
[M+K]+	689.10246	258.4
[M+H-H2O]+	633.13656	243.5
[M+HCOO]-	695.13750	255.0
[M+CH3COO]-	709.15315	269.6
[M+Na-2H]-	671.11397	250.1
[M]+	650.13875	260.2
[M]-	650.13985	260.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.14658

256.7

[M+Na]+

673.12852

262.8

[M-H]-

649.13202

263.6

[M+NH4]+

668.17312

258.0

[M+K]+

689.10246

258.4

[M+H-H2O]+

633.13656

243.5

[M+HCOO]-

695.13750

255.0

[M+CH3COO]-

709.15315

269.6

[M+Na-2H]-

671.11397

250.1

[M]+

650.13875

260.2

[M]-

650.13985

260.2

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

Nsc678049

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe