PubChemLite - Shanciol (C25H24O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H](CC3=C4CCC5=C(C4=C(C=C3O2)OC)C=CC(=C5)O)O)O

InChI

InChI=1S/C25H24O6/c1-29-22-10-14(4-8-19(22)27)25-20(28)11-18-17-6-3-13-9-15(26)5-7-16(13)24(17)23(30-2)12-21(18)31-25/h4-5,7-10,12,20,25-28H,3,6,11H2,1-2H3/t20-,25+/m0/s1

InChIKey

KKBKTGYRMZXDKM-NBGIEHNGSA-N

Compound name

(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol

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]+	421.16458	199.2
[M+Na]+	443.14652	206.4
[M-H]-	419.15002	205.2
[M+NH4]+	438.19112	208.9
[M+K]+	459.12046	202.7
[M+H-H2O]+	403.15456	189.4
[M+HCOO]-	465.15550	209.3
[M+CH3COO]-	479.17115	207.2
[M+Na-2H]-	441.13197	201.5
[M]+	420.15675	200.6
[M]-	420.15785	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.16458

199.2

[M+Na]+

443.14652

206.4

[M-H]-

419.15002

205.2

[M+NH4]+

438.19112

208.9

[M+K]+

459.12046

202.7

[M+H-H2O]+

403.15456

189.4

[M+HCOO]-

465.15550

209.3

[M+CH3COO]-

479.17115

207.2

[M+Na-2H]-

441.13197

201.5

[M]+

420.15675

200.6

[M]-

420.15785

200.6

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

Shanciol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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