Nsc667559 (C22H24N2O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=S)N1C2C(C(C(C(O2)CO)O)O)O)C#N)C3=CC=C(C=C3)OC)C(=O)C

InChI

InChI=1S/C22H24N2O7S/c1-10-16(11(2)26)17(12-4-6-13(30-3)7-5-12)14(8-23)22(32)24(10)21-20(29)19(28)18(27)15(9-25)31-21/h4-7,15,18-21,25,27-29H,9H2,1-3H3

InChIKey

GUBLPSNAEUWRCM-UHFFFAOYSA-N

Compound name

5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-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]+	461.137706	210.5
[M+Na]+	483.119648	219.3
[M-H]-	459.123154	213.9
[M+NH4]+	478.164253	214.0
[M+K]+	499.093588	214.9
[M+H-H2O]+	443.127690	196.2
[M+HCOO]-	505.128631	214.1
[M+CH3COO]-	519.144281	237.0
[M+Na-2H]-	481.105096	204.0
[M]+	460.12988142	207.9
[M]-	460.13097858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.137706

210.5

[M+Na]+

483.119648

219.3

[M-H]-

459.123154

213.9

[M+NH4]+

478.164253

214.0

[M+K]+

499.093588

214.9

[M+H-H2O]+

443.127690

196.2

[M+HCOO]-

505.128631

214.1

[M+CH3COO]-

519.144281

237.0

[M+Na-2H]-

481.105096

204.0

[M]+

460.12988142

207.9

[M]-

460.13097858

207.9

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

Nsc667559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe