Camelliagenin c (C30H50O5)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)CO)O)C)C

InChI

InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)15-24(35)30(19,17-32)23(34)14-25/h7,19-24,31-35H,8-17H2,1-6H3

InChIKey

SPCSEMLFKVZFJN-UHFFFAOYSA-N

Compound name

4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,9-triol

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]+	491.37308	221.6
[M+Na]+	513.35502	227.1
[M-H]-	489.35852	219.2
[M+NH4]+	508.39962	241.3
[M+K]+	529.32896	221.1
[M+H-H2O]+	473.36306	214.2
[M+HCOO]-	535.36400	215.6
[M+CH3COO]-	549.37965	224.9
[M+Na-2H]-	511.34047	221.9
[M]+	490.36525	214.8
[M]-	490.36635	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.37308

221.6

[M+Na]+

513.35502

227.1

[M-H]-

489.35852

219.2

[M+NH4]+

508.39962

241.3

[M+K]+

529.32896

221.1

[M+H-H2O]+

473.36306

214.2

[M+HCOO]-

535.36400

215.6

[M+CH3COO]-

549.37965

224.9

[M+Na-2H]-

511.34047

221.9

[M]+

490.36525

214.8

[M]-

490.36635

214.8

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

Camelliagenin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe