PubChemLite - 3,22-dihydroxyergost-5-en-7-one (C28H46O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)CC(C(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C)O

InChI

InChI=1S/C28H46O3/c1-16(2)17(3)13-24(30)18(4)21-7-8-22-26-23(10-12-28(21,22)6)27(5)11-9-20(29)14-19(27)15-25(26)31/h15-18,20-24,26,29-30H,7-14H2,1-6H3

InChIKey

PKESXWKAOMUZDM-UHFFFAOYSA-N

Compound name

3-hydroxy-17-(3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

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]+	431.35198	212.4
[M+Na]+	453.33392	212.8
[M-H]-	429.33742	212.4
[M+NH4]+	448.37852	229.2
[M+K]+	469.30786	207.7
[M+H-H2O]+	413.34196	207.4
[M+HCOO]-	475.34290	213.1
[M+CH3COO]-	489.35855	232.7
[M+Na-2H]-	451.31937	203.8
[M]+	430.34415	205.5
[M]-	430.34525	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.35198

212.4

[M+Na]+

453.33392

212.8

[M-H]-

429.33742

212.4

[M+NH4]+

448.37852

229.2

[M+K]+

469.30786

207.7

[M+H-H2O]+

413.34196

207.4

[M+HCOO]-

475.34290

213.1

[M+CH3COO]-

489.35855

232.7

[M+Na-2H]-

451.31937

203.8

[M]+

430.34415

205.5

[M]-

430.34525

205.5

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

3,22-dihydroxyergost-5-en-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe