CID 11633321

Halosterol b

Structural Information

Molecular Formula
C29H48O2
SMILES
CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=C[C@H](CC[C@]34C)O)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/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27+,28-,29+/m0/s1
InChIKey
CEUDUKDULPDRSW-JDVKSECFSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

428.36542 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.372696 215.3
[M+Na]+ 451.354638 215.3
[M-H]- 427.358144 215.3
[M+NH4]+ 446.399243 232.2
[M+K]+ 467.328578 209.5
[M+H-H2O]+ 411.362680 209.5
[M+HCOO]- 473.363621 216.9
[M+CH3COO]- 487.379271 232.3
[M+Na-2H]- 449.340086 207.1
[M]+ 428.36487142 208.9
[M]- 428.36596858 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.