PubChemLite - Schembl30357833 (C23H30O12)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O

InChI

InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3

InChIKey

GMBUWWLCKJYTTG-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

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]+	499.18102	209.3
[M+Na]+	521.16296	209.8
[M-H]-	497.16646	209.9
[M+NH4]+	516.20756	209.5
[M+K]+	537.13690	211.4
[M+H-H2O]+	481.17100	201.5
[M+HCOO]-	543.17194	211.8
[M+CH3COO]-	557.18759	231.4
[M+Na-2H]-	519.14841	204.4
[M]+	498.17319	207.7
[M]-	498.17429	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.18102

209.3

[M+Na]+

521.16296

209.8

[M-H]-

497.16646

209.9

[M+NH4]+

516.20756

209.5

[M+K]+

537.13690

211.4

[M+H-H2O]+

481.17100

201.5

[M+HCOO]-

543.17194

211.8

[M+CH3COO]-

557.18759

231.4

[M+Na-2H]-

519.14841

204.4

[M]+

498.17319

207.7

[M]-

498.17429

207.7

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

Schembl30357833

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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