PubChemLite - Quillaic acid 3-[xylosyl-(1->3)-[galactosyl-(1->2)]-glucuronide] (C47H72O20)

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)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C(=O)O)C

InChI

InChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)

InChIKey

KUOJCJXXMJCHIN-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-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-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]+	957.46898	307.7
[M+Na]+	979.45092	308.4
[M-H]-	955.45442	303.4
[M+NH4]+	974.49552	307.2
[M+K]+	995.42486	299.2
[M+H-H2O]+	939.45896	301.2
[M+HCOO]-	1001.4599	307.8
[M+CH3COO]-	1015.4756	310.1
[M+Na-2H]-	977.43637	331.9
[M]+	956.46115	309.9
[M]-	956.46225	309.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.46898

307.7

[M+Na]+

979.45092

308.4

[M-H]-

955.45442

303.4

[M+NH4]+

974.49552

307.2

[M+K]+

995.42486

299.2

[M+H-H2O]+

939.45896

301.2

[M+HCOO]-

1001.4599

307.8

[M+CH3COO]-

1015.4756

310.1

[M+Na-2H]-

977.43637

331.9

[M]+

956.46115

309.9

[M]-

956.46225

309.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe