CID 25208132

5alpha-ergost-22e-en-3alpha,12alpha,16alpha-triol

Structural Information

Molecular Formula
C28H48O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@@H](C[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h7-8,16-26,29-31H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27-,28+/m0/s1
InChIKey
NJXFGFILMQEWFG-IIUCPLJKSA-N
Compound name
(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.36035 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.36763 213.8
[M+Na]+ 455.34957 214.2
[M-H]- 431.35307 212.4
[M+NH4]+ 450.39417 230.3
[M+K]+ 471.32351 208.0
[M+H-H2O]+ 415.35761 209.5
[M+HCOO]- 477.35855 212.6
[M+CH3COO]- 491.37420 230.8
[M+Na-2H]- 453.33502 204.5
[M]+ 432.35980 204.7
[M]- 432.36090 204.8
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.