1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (C30H48O6)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O

InChI

InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)

InChIKey

YCOKATFNRPZIIU-UHFFFAOYSA-N

Compound name

1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,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	222.4
[M+Na]+	527.334318	227.6
[M-H]-	503.337824	219.8
[M+NH4]+	522.378923	241.2
[M+K]+	543.308258	222.7
[M+H-H2O]+	487.342360	215.9
[M+HCOO]-	549.343301	215.6
[M+CH3COO]-	563.358951	239.4
[M+Na-2H]-	525.319766	222.5
[M]+	504.34455142	216.1
[M]-	504.34564858	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.352376

222.4

[M+Na]+

527.334318

227.6

[M-H]-

503.337824

219.8

[M+NH4]+

522.378923

241.2

[M+K]+

543.308258

222.7

[M+H-H2O]+

487.342360

215.9

[M+HCOO]-

549.343301

215.6

[M+CH3COO]-

563.358951

239.4

[M+Na-2H]-

525.319766

222.5

[M]+

504.34455142

216.1

[M]-

504.34564858

216.1

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

1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe