PubChemLite - Quillaic acid 3-[galactosyl-(1->2)-glucuronide] (C42H64O16)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C(=O)O)C

InChI

InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)

InChIKey

MSSGJMKZJDPGIJ-UHFFFAOYSA-N

Compound name

6-[(8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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]+	825.42671	283.2
[M+Na]+	847.40865	284.8
[M-H]-	823.41215	278.8
[M+NH4]+	842.45325	282.9
[M+K]+	863.38259	274.2
[M+H-H2O]+	807.41669	274.0
[M+HCOO]-	869.41763	284.0
[M+CH3COO]-	883.43328	287.0
[M+Na-2H]-	845.39410	306.2
[M]+	824.41888	286.6
[M]-	824.41998	286.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.42671

283.2

[M+Na]+

847.40865

284.8

[M-H]-

823.41215

278.8

[M+NH4]+

842.45325

282.9

[M+K]+

863.38259

274.2

[M+H-H2O]+

807.41669

274.0

[M+HCOO]-

869.41763

284.0

[M+CH3COO]-

883.43328

287.0

[M+Na-2H]-

845.39410

306.2

[M]+

824.41888

286.6

[M]-

824.41998

286.6

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

Quillaic acid 3-[galactosyl-(1->2)-glucuronide]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe