PubChemLite - Nsc678047 (C24H22N2O5S2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(N(C(=S)C(=C2C3=CC=CC=C31)C#N)C4C(C(C(C(O4)CO)O)O)O)C5=CC=CS5

InChI

InChI=1S/C24H22N2O5S2/c25-10-15-18-13-5-2-1-4-12(13)7-8-14(18)19(17-6-3-9-33-17)26(24(15)32)23-22(30)21(29)20(28)16(11-27)31-23/h1-6,9,16,20-23,27-30H,7-8,11H2

InChIKey

SIMXXVPFGGJRMS-UHFFFAOYSA-N

Compound name

2-sulfanylidene-4-thiophen-2-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6-dihydrobenzo[f]isoquinoline-1-carbonitrile

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]+	483.10430	217.2
[M+Na]+	505.08624	228.1
[M-H]-	481.08974	221.4
[M+NH4]+	500.13084	224.0
[M+K]+	521.06018	218.7
[M+H-H2O]+	465.09428	206.0
[M+HCOO]-	527.09522	215.7
[M+CH3COO]-	541.11087	222.2
[M+Na-2H]-	503.07169	213.9
[M]+	482.09647	213.1
[M]-	482.09757	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.10430

217.2

[M+Na]+

505.08624

228.1

[M-H]-

481.08974

221.4

[M+NH4]+

500.13084

224.0

[M+K]+

521.06018

218.7

[M+H-H2O]+

465.09428

206.0

[M+HCOO]-

527.09522

215.7

[M+CH3COO]-

541.11087

222.2

[M+Na-2H]-

503.07169

213.9

[M]+

482.09647

213.1

[M]-

482.09757

213.1

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

Nsc678047

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe