CID 5283705

(22e)-(24r)-1alpha,24,25-trihydroxy-22,23-didehydrovitamin d3 / (22e)-(24r)-1alpha,24,25-trihydroxy-22,23-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](/C=C/[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h8-10,13,17,21-25,28-31H,2,6-7,11-12,14-16H2,1,3-5H3/b13-8+,19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
InChIKey
IALMJJYXOVCTDM-IBDBHOSCSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-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

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 210.7
[M+Na]+ 453.29754 210.4
[M-H]- 429.30104 209.9
[M+NH4]+ 448.34214 222.5
[M+K]+ 469.27148 203.4
[M+H-H2O]+ 413.30558 206.8
[M+HCOO]- 475.30652 212.6
[M+CH3COO]- 489.32217 223.1
[M+Na-2H]- 451.28299 201.7
[M]+ 430.30777 200.0
[M]- 430.30887 200.0
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.