CID 9547304

25-hydroxy-23-oxavitamin d3 / 25-hydroxy-23-oxacholecalciferol

Structural Information

Molecular Formula
C26H42O3
SMILES
C[C@H](COCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C26H42O3/c1-18-8-11-22(27)15-21(18)10-9-20-7-6-14-26(5)23(12-13-24(20)26)19(2)16-29-17-25(3,4)28/h9-10,19,22-24,27-28H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23-,24+,26-/m1/s1
InChIKey
CDKNGPIFQZZOMA-CMOHYRQESA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.3134 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.32068 205.7
[M+Na]+ 425.30262 205.9
[M-H]- 401.30612 207.5
[M+NH4]+ 420.34722 219.9
[M+K]+ 441.27656 199.6
[M+H-H2O]+ 385.31066 200.3
[M+HCOO]- 447.31160 211.6
[M+CH3COO]- 461.32725 221.2
[M+Na-2H]- 423.28807 199.0
[M]+ 402.31285 197.5
[M]- 402.31395 197.5
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.