PubChemLite - Mfcd00017382 (C31H50O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3

InChIKey

BTXWOKJOAGWCSN-UHFFFAOYSA-N

Compound name

methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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]+	471.38328	217.2
[M+Na]+	493.36522	224.4
[M+NH4]+	488.40982	233.3
[M+K]+	509.33916	206.7
[M-H]-	469.36872	219.8
[M+Na-2H]-	491.35067	221.8
[M]+	470.37545	219.9
[M]-	470.37655	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.38328

217.2

[M+Na]+

493.36522

224.4

[M+NH4]+

488.40982

233.3

[M+K]+

509.33916

206.7

[M-H]-

469.36872

219.8

[M+Na-2H]-

491.35067

221.8

[M]+

470.37545

219.9

[M]-

470.37655

219.9

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

Mfcd00017382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe