PubChemLite - Calceolarioside b (C23H26O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O

InChI

InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1

InChIKey

LFKQVVDFNHDYNK-FOXCETOMSA-N

Compound name

[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	479.15480	208.3
[M+Na]+	501.13674	211.1
[M-H]-	477.14024	209.5
[M+NH4]+	496.18134	209.5
[M+K]+	517.11068	209.6
[M+H-H2O]+	461.14478	199.0
[M+HCOO]-	523.14572	216.0
[M+CH3COO]-	537.16137	226.0
[M+Na-2H]-	499.12219	203.7
[M]+	478.14697	208.7
[M]-	478.14807	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.15480

208.3

[M+Na]+

501.13674

211.1

[M-H]-

477.14024

209.5

[M+NH4]+

496.18134

209.5

[M+K]+

517.11068

209.6

[M+H-H2O]+

461.14478

199.0

[M+HCOO]-

523.14572

216.0

[M+CH3COO]-

537.16137

226.0

[M+Na-2H]-

499.12219

203.7

[M]+

478.14697

208.7

[M]-

478.14807

208.7

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

Calceolarioside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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