(3beta,5alpha,6beta,7alpha,22e,24r)-ergosta-8,22-diene-3,5,6,7-tetrol (C28H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3=C2C(C(C4(C3(CCC(C4)O)C)O)O)O)C

InChI

InChI=1S/C28H46O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h7-8,16-21,24-25,29-32H,9-15H2,1-6H3/b8-7+

InChIKey

JYZONTNDJOOGSM-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-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]+	447.346876	214.6
[M+Na]+	469.328818	216.7
[M-H]-	445.332324	212.6
[M+NH4]+	464.373423	231.9
[M+K]+	485.302758	210.7
[M+H-H2O]+	429.336860	211.1
[M+HCOO]-	491.337801	213.5
[M+CH3COO]-	505.353451	230.2
[M+Na-2H]-	467.314266	207.8
[M]+	446.33905142	207.5
[M]-	446.34014858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.346876

214.6

[M+Na]+

469.328818

216.7

[M-H]-

445.332324

212.6

[M+NH4]+

464.373423

231.9

[M+K]+

485.302758

210.7

[M+H-H2O]+

429.336860

211.1

[M+HCOO]-

491.337801

213.5

[M+CH3COO]-

505.353451

230.2

[M+Na-2H]-

467.314266

207.8

[M]+

446.33905142

207.5

[M]-

446.34014858

207.5

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

(3beta,5alpha,6beta,7alpha,22e,24r)-ergosta-8,22-diene-3,5,6,7-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe