PubChemLite - Theasapogenol a (C30H50O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50O6/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22(34)30(18,16-32)24(36)23(25)35/h7,18-24,31-36H,8-16H2,1-6H3

InChIKey

VKJLHZZPVLQJKG-UHFFFAOYSA-N

Compound name

4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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]+	507.36803	224.5
[M+Na]+	529.34997	230.2
[M-H]-	505.35347	221.0
[M+NH4]+	524.39457	243.0
[M+K]+	545.32391	224.7
[M+H-H2O]+	489.35801	218.2
[M+HCOO]-	551.35895	217.0
[M+CH3COO]-	565.37460	238.7
[M+Na-2H]-	527.33542	224.8
[M]+	506.36020	218.3
[M]-	506.36130	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.36803

224.5

[M+Na]+

529.34997

230.2

[M-H]-

505.35347

221.0

[M+NH4]+

524.39457

243.0

[M+K]+

545.32391

224.7

[M+H-H2O]+

489.35801

218.2

[M+HCOO]-

551.35895

217.0

[M+CH3COO]-

565.37460

238.7

[M+Na-2H]-

527.33542

224.8

[M]+

506.36020

218.3

[M]-

506.36130

218.3

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

Theasapogenol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe