PubChemLite - Nsc671819 (C23H22N2O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N)C4=CC=CO4

InChI

InChI=1S/C23H22N2O7S/c1-30-13-6-4-12(5-7-13)16-9-14(17-3-2-8-31-17)15(10-24)23(33)25(16)22-21(29)20(28)19(27)18(11-26)32-22/h2-9,18-22,26-29H,11H2,1H3

InChIKey

IDRZCZXJTPPTFE-UHFFFAOYSA-N

Compound name

4-(furan-2-yl)-6-(4-methoxyphenyl)-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]+	471.12206	214.3
[M+Na]+	493.10400	224.3
[M-H]-	469.10750	220.8
[M+NH4]+	488.14860	217.6
[M+K]+	509.07794	219.1
[M+H-H2O]+	453.11204	200.0
[M+HCOO]-	515.11298	219.8
[M+CH3COO]-	529.12863	220.2
[M+Na-2H]-	491.08945	208.9
[M]+	470.11423	211.9
[M]-	470.11533	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.12206

214.3

[M+Na]+

493.10400

224.3

[M-H]-

469.10750

220.8

[M+NH4]+

488.14860

217.6

[M+K]+

509.07794

219.1

[M+H-H2O]+

453.11204

200.0

[M+HCOO]-

515.11298

219.8

[M+CH3COO]-

529.12863

220.2

[M+Na-2H]-

491.08945

208.9

[M]+

470.11423

211.9

[M]-

470.11533

211.9

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

Nsc671819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe