CID 6438777

8(14)a-homocalcitriol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/C2)C
InChI
InChI=1S/C28H46O3/c1-19(8-6-14-27(3,4)31)25-13-12-23-16-21(9-7-15-28(23,25)5)10-11-22-17-24(29)18-26(30)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23+,24-,25-,26+,28+/m1/s1
InChIKey
WGTOPFVLLJBMFZ-QXTVKLKRSA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,8aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-8a-methyl-1,2,3,3a,4,6,7,8-octahydroazulen-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

430.3447 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 210.0
[M+Na]+ 453.33392 208.6
[M-H]- 429.33742 211.8
[M+NH4]+ 448.37852 221.7
[M+K]+ 469.30786 205.0
[M+H-H2O]+ 413.34196 205.6
[M+HCOO]- 475.34290 213.9
[M+CH3COO]- 489.35855 225.3
[M+Na-2H]- 451.31937 201.7
[M]+ 430.34415 198.4
[M]- 430.34525 198.4
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.