(3beta,19alpha)-3,19,23,24-tetrahydroxy-12-oleanen-28-oic acid (C30H48O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)CO)O)C)C)C2C1O)C)C(=O)O)C

InChI

InChI=1S/C30H48O6/c1-25(2)12-14-29(24(35)36)15-13-27(4)18(22(29)23(25)34)6-7-19-26(3)10-9-21(33)30(16-31,17-32)20(26)8-11-28(19,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)

InChIKey

SWKIMTSJFCDAEL-UHFFFAOYSA-N

Compound name

1,10-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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]+	505.352376	224.0
[M+Na]+	527.334318	228.4
[M-H]-	503.337824	221.1
[M+NH4]+	522.378923	242.5
[M+K]+	543.308258	223.3
[M+H-H2O]+	487.342360	217.0
[M+HCOO]-	549.343301	217.3
[M+CH3COO]-	563.358951	238.0
[M+Na-2H]-	525.319766	224.3
[M]+	504.34455142	217.2
[M]-	504.34564858	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.352376

224.0

[M+Na]+

527.334318

228.4

[M-H]-

503.337824

221.1

[M+NH4]+

522.378923

242.5

[M+K]+

543.308258

223.3

[M+H-H2O]+

487.342360

217.0

[M+HCOO]-

549.343301

217.3

[M+CH3COO]-

563.358951

238.0

[M+Na-2H]-

525.319766

224.3

[M]+

504.34455142

217.2

[M]-

504.34564858

217.2

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

(3beta,19alpha)-3,19,23,24-tetrahydroxy-12-oleanen-28-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe