PubChemLite - Barringtogenol c (C30H50O5)

Structural Information

Molecular Formula

SMILES

CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C

InChI

InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3

InChIKey

AYDKOFQQBHRXEW-UHFFFAOYSA-N

Compound name

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

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	220.0
[M+Na]+	513.35502	226.3
[M-H]-	489.35852	218.0
[M+NH4]+	508.39962	240.0
[M+K]+	529.32896	220.5
[M+H-H2O]+	473.36306	213.1
[M+HCOO]-	535.36400	213.9
[M+CH3COO]-	549.37965	223.7
[M+Na-2H]-	511.34047	220.0
[M]+	490.36525	213.7
[M]-	490.36635	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.37308

220.0

[M+Na]+

513.35502

226.3

[M-H]-

489.35852

218.0

[M+NH4]+

508.39962

240.0

[M+K]+

529.32896

220.5

[M+H-H2O]+

473.36306

213.1

[M+HCOO]-

535.36400

213.9

[M+CH3COO]-

549.37965

223.7

[M+Na-2H]-

511.34047

220.0

[M]+

490.36525

213.7

[M]-

490.36635

213.7

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

Barringtogenol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe