CID 11597177

20(17->12beta)-abeo-1alpha,25-dihydroxy-24-dihomo-21-norvitamin d3

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@@]12CCC[C@H]1/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O)/CC[C@H]2CCCCCCC(C)(C)O
InChI
InChI=1S/C28H46O3/c1-20-22(18-24(29)19-26(20)30)13-12-21-14-15-23(28(4)17-9-11-25(21)28)10-7-5-6-8-16-27(2,3)31/h12-13,23-26,29-31H,1,5-11,14-19H2,2-4H3/b21-12+,22-13-/t23-,24-,25+,26+,28+/m1/s1
InChIKey
QYYKGLLHBFTBFY-DDWZFWDPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7R,7aS)-7-(7-hydroxy-7-methyloctyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.3447 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 214.2
[M+Na]+ 453.33392 214.3
[M-H]- 429.33742 214.5
[M+NH4]+ 448.37852 226.9
[M+K]+ 469.30786 206.3
[M+H-H2O]+ 413.34196 208.9
[M+HCOO]- 475.34290 218.9
[M+CH3COO]- 489.35855 225.4
[M+Na-2H]- 451.31937 206.8
[M]+ 430.34415 206.0
[M]- 430.34525 206.0
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

No patent data available for this compound.