PubChemLite - 3-o-methylducheside a (C21H18O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O

InChI

InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1

InChIKey

UDWUZPSSUIWBKB-LAPUEANGSA-N

Compound name

6-hydroxy-7,14-dimethoxy-13-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-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]+	463.08711	202.8
[M+Na]+	485.06905	212.0
[M-H]-	461.07255	209.3
[M+NH4]+	480.11365	208.0
[M+K]+	501.04299	215.6
[M+H-H2O]+	445.07709	192.6
[M+HCOO]-	507.07803	211.5
[M+CH3COO]-	521.09368	235.2
[M+Na-2H]-	483.05450	207.8
[M]+	462.07928	214.9
[M]-	462.08038	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.08711

202.8

[M+Na]+

485.06905

212.0

[M-H]-

461.07255

209.3

[M+NH4]+

480.11365

208.0

[M+K]+

501.04299

215.6

[M+H-H2O]+

445.07709

192.6

[M+HCOO]-

507.07803

211.5

[M+CH3COO]-

521.09368

235.2

[M+Na-2H]-

483.05450

207.8

[M]+

462.07928

214.9

[M]-

462.08038

214.9

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

3-o-methylducheside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe