(3beta,5alpha,6alpha,22e,24r)-ergosta-7,9(11),22-triene-3,5,6-triol (C28H44O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CC=C3C2=CC(C4(C3(CCC(C4)O)C)O)O)C

InChI

InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29-31H,9-11,13-14,16H2,1-6H3/b8-7+

InChIKey

FMEOHNKBCMQEEH-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,5,6-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]+	429.336316	211.4
[M+Na]+	451.318258	214.2
[M-H]-	427.321764	211.0
[M+NH4]+	446.362863	230.0
[M+K]+	467.292198	207.7
[M+H-H2O]+	411.326300	206.7
[M+HCOO]-	473.327241	213.2
[M+CH3COO]-	487.342891	228.2
[M+Na-2H]-	449.303706	205.8
[M]+	428.32849142	205.4
[M]-	428.32958858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.336316

211.4

[M+Na]+

451.318258

214.2

[M-H]-

427.321764

211.0

[M+NH4]+

446.362863

230.0

[M+K]+

467.292198

207.7

[M+H-H2O]+

411.326300

206.7

[M+HCOO]-

473.327241

213.2

[M+CH3COO]-

487.342891

228.2

[M+Na-2H]-

449.303706

205.8

[M]+

428.32849142

205.4

[M]-

428.32958858

205.4

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

(3beta,5alpha,6alpha,22e,24r)-ergosta-7,9(11),22-triene-3,5,6-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe