PubChemLite - 28-glucosyloleanolic acid 3-arabinoside (C41H66O12)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H66O12/c1-36(2)14-16-41(35(49)53-34-32(48)30(46)29(45)24(19-42)51-34)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)52-33-31(47)28(44)23(43)20-50-33/h8,22-34,42-48H,9-20H2,1-7H3

InChIKey

VXRNZMDDBZNPKJ-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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	268.5
[M+Na]+	773.44466	264.4
[M+NH4]+	768.48926	266.1
[M+K]+	789.41860	271.8
[M-H]-	749.44816	260.0
[M+Na-2H]-	771.43011	282.4
[M]+	750.45489	264.6
[M]-	750.45599	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.46272

268.5

[M+Na]+

773.44466

264.4

[M+NH4]+

768.48926

266.1

[M+K]+

789.41860

271.8

[M-H]-

749.44816

260.0

[M+Na-2H]-

771.43011

282.4

[M]+

750.45489

264.6

[M]-

750.45599

264.6

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

28-glucosyloleanolic acid 3-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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