5alpha-ergosta-7,22-diene-3beta,5-diol (C28H46O2)

Structural Information

Molecular Formula

SMILES

C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C

InChI

InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1

InChIKey

KKCUYJKFHVZXJO-AWKCEKCTSA-N

Compound name

(3S,5R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol

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]+	415.357076	210.5
[M+Na]+	437.339018	211.9
[M-H]-	413.342524	210.6
[M+NH4]+	432.383623	230.0
[M+K]+	453.312958	205.3
[M+H-H2O]+	397.347060	205.0
[M+HCOO]-	459.348001	212.2
[M+CH3COO]-	473.363651	227.3
[M+Na-2H]-	435.324466	204.2
[M]+	414.34925142	202.6
[M]-	414.35034858	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.357076

210.5

[M+Na]+

437.339018

211.9

[M-H]-

413.342524

210.6

[M+NH4]+

432.383623

230.0

[M+K]+

453.312958

205.3

[M+H-H2O]+

397.347060

205.0

[M+HCOO]-

459.348001

212.2

[M+CH3COO]-

473.363651

227.3

[M+Na-2H]-

435.324466

204.2

[M]+

414.34925142

202.6

[M]-

414.35034858

202.6

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

5alpha-ergosta-7,22-diene-3beta,5-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe