PubChemLite - Amasterol (C28H44O2)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CCC(C)(C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C)O

InChI

InChI=1S/C28H44O2/c1-18(2)19(3)11-16-28(6,30)25-10-9-23-22-8-7-20-17-21(29)12-14-26(20,4)24(22)13-15-27(23,25)5/h7-8,18,21,23-25,29-30H,3,9-17H2,1-2,4-6H3

InChIKey

VRCVXRWYXYWACO-UHFFFAOYSA-N

Compound name

17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	413.34142	209.7
[M+Na]+	435.32336	211.4
[M-H]-	411.32686	210.1
[M+NH4]+	430.36796	227.5
[M+K]+	451.29730	204.8
[M+H-H2O]+	395.33140	204.3
[M+HCOO]-	457.33234	212.3
[M+CH3COO]-	471.34799	227.4
[M+Na-2H]-	433.30881	205.7
[M]+	412.33359	203.2
[M]-	412.33469	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.34142

209.7

[M+Na]+

435.32336

211.4

[M-H]-

411.32686

210.1

[M+NH4]+

430.36796

227.5

[M+K]+

451.29730

204.8

[M+H-H2O]+

395.33140

204.3

[M+HCOO]-

457.33234

212.3

[M+CH3COO]-

471.34799

227.4

[M+Na-2H]-

433.30881

205.7

[M]+

412.33359

203.2

[M]-

412.33469

203.2

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

Amasterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe