CID 5311071

Dihydrotachysterol

Structural Information

Molecular Formula
C28H46O
SMILES
C[C@H]\1CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O
InChI
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1
InChIKey
ILYCWAKSDCYMBB-OPCMSESCSA-N
Compound name
(1S,3E,4S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

731
References

5423
Patents

398.35486 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 208.7
[M+Na]+ 421.34408 214.7
[M+NH4]+ 416.38868 216.9
[M+K]+ 437.31802 207.1
[M-H]- 397.34758 210.8
[M+Na-2H]- 419.32953 208.3
[M]+ 398.35431 209.9
[M]- 398.35541 209.9
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

patents stripe