CID 9547341

25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol

Structural Information

Molecular Formula
C27H38O2
SMILES
C[C@H](CC#CC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H38O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,7-10,13,15,17-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1
InChIKey
ZBBMFEWVLJKYSU-JQJQXOMGSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

394.28717 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.29445 208.5
[M+Na]+ 417.27639 214.5
[M-H]- 393.27989 209.8
[M+NH4]+ 412.32099 221.9
[M+K]+ 433.25033 202.3
[M+H-H2O]+ 377.28443 197.6
[M+HCOO]- 439.28537 211.7
[M+CH3COO]- 453.30102 222.8
[M+Na-2H]- 415.26184 201.6
[M]+ 394.28662 195.5
[M]- 394.28772 195.5
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

patents stripe