PubChemLite - Maslinic acid 3-o-b-d-glucoside (C36H58O9)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C

InChI

InChI=1S/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)

InChIKey

MCHSLZNQYJXEPC-UHFFFAOYSA-N

Compound name

11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]+	635.41538	239.3
[M+Na]+	657.39732	242.1
[M+NH4]+	652.44192	250.2
[M+K]+	673.37126	229.6
[M-H]-	633.40082	240.0
[M+Na-2H]-	655.38277	239.4
[M]+	634.40755	240.3
[M]-	634.40865	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.41538

239.3

[M+Na]+

657.39732

242.1

[M+NH4]+

652.44192

250.2

[M+K]+

673.37126

229.6

[M-H]-

633.40082

240.0

[M+Na-2H]-

655.38277

239.4

[M]+

634.40755

240.3

[M]-

634.40865

240.3

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

Maslinic acid 3-o-b-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe