PubChemLite - Oleanolic acid 3-[glucosyl-(1->4)-xyloside] (C41H66O12)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)53-33-31(46)29(44)24(20-50-33)52-34-32(47)30(45)28(43)23(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)

InChIKey

LYHMQMDZVIXWAJ-UHFFFAOYSA-N

Compound name

10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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]+	751.46272	268.9
[M+Na]+	773.44466	264.8
[M+NH4]+	768.48926	266.5
[M+K]+	789.41860	272.2
[M-H]-	749.44816	260.4
[M+Na-2H]-	771.43011	282.8
[M]+	750.45489	265.0
[M]-	750.45599	265.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.46272

268.9

[M+Na]+

773.44466

264.8

[M+NH4]+

768.48926

266.5

[M+K]+

789.41860

272.2

[M-H]-

749.44816

260.4

[M+Na-2H]-

771.43011

282.8

[M]+

750.45489

265.0

[M]-

750.45599

265.0

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

Oleanolic acid 3-[glucosyl-(1->4)-xyloside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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