PubChemLite - Nsc676608 (C22H26N2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26N2O7S/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/h4-7,15,17-21,25,27-29,32H,9H2,1-3H3

InChIKey

MOKDCOFWEUXMAT-UHFFFAOYSA-N

Compound name

5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-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]+	463.15334	209.1
[M+Na]+	485.13528	217.0
[M-H]-	461.13878	212.3
[M+NH4]+	480.17988	212.7
[M+K]+	501.10922	213.3
[M+H-H2O]+	445.14332	195.1
[M+HCOO]-	507.14426	211.5
[M+CH3COO]-	521.15991	237.8
[M+Na-2H]-	483.12073	202.4
[M]+	462.14551	206.2
[M]-	462.14661	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15334

209.1

[M+Na]+

485.13528

217.0

[M-H]-

461.13878

212.3

[M+NH4]+

480.17988

212.7

[M+K]+

501.10922

213.3

[M+H-H2O]+

445.14332

195.1

[M+HCOO]-

507.14426

211.5

[M+CH3COO]-

521.15991

237.8

[M+Na-2H]-

483.12073

202.4

[M]+

462.14551

206.2

[M]-

462.14661

206.2

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

Nsc676608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe