PubChemLite - Chembl1791298 (C18H22N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OCSC3=CC=CC=C3SC

InChI

InChI=1S/C18H22N2O5S2/c1-11-8-20(18(23)19-17(11)22)16-7-12(13(9-21)25-16)24-10-27-15-6-4-3-5-14(15)26-2/h3-6,8,12-13,16,21H,7,9-10H2,1-2H3,(H,19,22,23)/t12-,13+,16+/m0/s1

InChIKey

QHDZHOHXZUZLCV-WOSRLPQWSA-N

Compound name

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

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]+	411.10430	191.4
[M+Na]+	433.08624	200.1
[M-H]-	409.08974	197.0
[M+NH4]+	428.13084	199.8
[M+K]+	449.06018	194.0
[M+H-H2O]+	393.09428	184.3
[M+HCOO]-	455.09522	198.8
[M+CH3COO]-	469.11087	215.4
[M+Na-2H]-	431.07169	187.5
[M]+	410.09647	196.5
[M]-	410.09757	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.10430

191.4

[M+Na]+

433.08624

200.1

[M-H]-

409.08974

197.0

[M+NH4]+

428.13084

199.8

[M+K]+

449.06018

194.0

[M+H-H2O]+

393.09428

184.3

[M+HCOO]-

455.09522

198.8

[M+CH3COO]-

469.11087

215.4

[M+Na-2H]-

431.07169

187.5

[M]+

410.09647

196.5

[M]-

410.09757

196.5

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

Chembl1791298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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