PubChemLite - Menthoside (C36H36O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+

InChIKey

VFFCBWDFYBEZAX-YCRREMRBSA-N

Compound name

[4-[5-hydroxy-4-oxo-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl] (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]+	741.20253	260.1
[M+Na]+	763.18447	264.9
[M-H]-	739.18797	258.4
[M+NH4]+	758.22907	262.5
[M+K]+	779.15841	258.7
[M+H-H2O]+	723.19251	251.4
[M+HCOO]-	785.19345	263.8
[M+CH3COO]-	799.20910	267.3
[M+Na-2H]-	761.16992	284.0
[M]+	740.19470	275.6
[M]-	740.19580	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

741.20253

260.1

[M+Na]+

763.18447

264.9

[M-H]-

739.18797

258.4

[M+NH4]+

758.22907

262.5

[M+K]+

779.15841

258.7

[M+H-H2O]+

723.19251

251.4

[M+HCOO]-

785.19345

263.8

[M+CH3COO]-

799.20910

267.3

[M+Na-2H]-

761.16992

284.0

[M]+

740.19470

275.6

[M]-

740.19580

275.6

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

Menthoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe