CID 49776955

Cholesta-7,22-diene-3beta,5alpha,6beta-triol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](/C=C/CC(C)C)C1CCC2[C@@]1(CCC3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h6,8,15,17-19,21-24,28-30H,7,9-14,16H2,1-5H3/b8-6+/t18-,19+,21?,22?,23?,24-,25-,26-,27+/m1/s1
InChIKey
ZMYWGDOERFHVLQ-JPBJYAPNSA-N
Compound name
(3S,5R,6R,10R,13R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 208.9
[M+Na]+ 439.31826 211.4
[M-H]- 415.32176 208.2
[M+NH4]+ 434.36286 228.0
[M+K]+ 455.29220 204.6
[M+H-H2O]+ 399.32630 204.0
[M+HCOO]- 461.32724 210.6
[M+CH3COO]- 475.34289 224.8
[M+Na-2H]- 437.30371 203.8
[M]+ 416.32849 201.7
[M]- 416.32959 201.7
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.