CID 52931340

14alpha-methyl-5alpha-cholest-9(11)-en-3beta-ol

Structural Information

Molecular Formula
C28H48O
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C
InChI
InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h14,19-23,25,29H,7-13,15-18H2,1-6H3/t20-,21+,22+,23-,25?,26+,27-,28+/m1/s1
InChIKey
ZQWIMCCBIVTVLN-UKGPDSGGSA-N
Compound name
(3S,5S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.3705 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.377776 208.4
[M+Na]+ 423.359718 210.2
[M-H]- 399.363224 209.9
[M+NH4]+ 418.404323 229.3
[M+K]+ 439.333658 203.6
[M+H-H2O]+ 383.367760 201.7
[M+HCOO]- 445.368701 212.3
[M+CH3COO]- 459.384351 227.9
[M+Na-2H]- 421.345166 202.9
[M]+ 400.36995142 202.0
[M]- 400.37104858 202.0
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.