10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (C31H48O6)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C(=O)OC

InChI

InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)

InChIKey

YAGYBNOEVSEGSL-UHFFFAOYSA-N

Compound name

10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-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]+	517.352376	224.6
[M+Na]+	539.334318	228.3
[M-H]-	515.337824	223.6
[M+NH4]+	534.378923	243.5
[M+K]+	555.308258	224.3
[M+H-H2O]+	499.342360	216.6
[M+HCOO]-	561.343301	219.6
[M+CH3COO]-	575.358951	242.6
[M+Na-2H]-	537.319766	224.5
[M]+	516.34455142	219.2
[M]-	516.34564858	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.352376

224.6

[M+Na]+

539.334318

228.3

[M-H]-

515.337824

223.6

[M+NH4]+

534.378923

243.5

[M+K]+

555.308258

224.3

[M+H-H2O]+

499.342360

216.6

[M+HCOO]-

561.343301

219.6

[M+CH3COO]-

575.358951

242.6

[M+Na-2H]-

537.319766

224.5

[M]+

516.34455142

219.2

[M]-

516.34564858

219.2

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

10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,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