PubChemLite - Gaultherin (C19H26O12)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O

InChI

InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3/t9-,11-,12+,13-,14+,15-,16-,18+,19-/m1/s1

InChIKey

VHUNCYDAXJGCLO-AHMNSWSSSA-N

Compound name

methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate

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]+	447.14971	197.9
[M+Na]+	469.13165	199.8
[M-H]-	445.13515	200.7
[M+NH4]+	464.17625	199.7
[M+K]+	485.10559	202.1
[M+H-H2O]+	429.13969	189.2
[M+HCOO]-	491.14063	203.3
[M+CH3COO]-	505.15628	221.9
[M+Na-2H]-	467.11710	194.4
[M]+	446.14188	197.9
[M]-	446.14298	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.14971

197.9

[M+Na]+

469.13165

199.8

[M-H]-

445.13515

200.7

[M+NH4]+

464.17625

199.7

[M+K]+

485.10559

202.1

[M+H-H2O]+

429.13969

189.2

[M+HCOO]-

491.14063

203.3

[M+CH3COO]-

505.15628

221.9

[M+Na-2H]-

467.11710

194.4

[M]+

446.14188

197.9

[M]-

446.14298

197.9

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

Gaultherin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe