CID 171118843

22-hydroxyclerosterol

Structural Information

Molecular Formula
C29H48O2
SMILES
CC[C@@H](CC([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(=C)C
InChI
InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,19-20,22-27,30-31H,2,7,9-17H2,1,3-6H3/t19-,20-,22-,23-,24+,25-,26-,27?,28-,29+/m0/s1
InChIKey
RCCAVDWSAAMGOP-FIVAUHATSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5S)-5-ethyl-3-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 215.1
[M+Na]+ 451.35464 214.3
[M-H]- 427.35814 214.6
[M+NH4]+ 446.39924 231.7
[M+K]+ 467.32858 208.1
[M+H-H2O]+ 411.36268 209.5
[M+HCOO]- 473.36362 215.3
[M+CH3COO]- 487.37927 232.1
[M+Na-2H]- 449.34009 205.9
[M]+ 428.36487 206.5
[M]- 428.36597 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.