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	276.1
[M+Na]+	773.44466	278.6
[M-H]-	749.44816	270.7
[M+NH4]+	768.48926	275.9
[M+K]+	789.41860	268.0
[M+H-H2O]+	733.45270	266.0
[M+HCOO]-	795.45364	277.2
[M+CH3COO]-	809.46929	280.3
[M+Na-2H]-	771.43011	298.3
[M]+	750.45489	280.0
[M]-	750.45599	280.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.46272

276.1

[M+Na]+

773.44466

278.6

[M-H]-

749.44816

270.7

[M+NH4]+

768.48926

275.9

[M+K]+

789.41860

268.0

[M+H-H2O]+

733.45270

266.0

[M+HCOO]-

795.45364

277.2

[M+CH3COO]-

809.46929

280.3

[M+Na-2H]-

771.43011

298.3

[M]+

750.45489

280.0

[M]-

750.45599

280.0

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

Patent stripe