CID 5283707

(22e)-(25r)-1alpha,25,26-trihydroxy-22,23-didehydrovitamin d3 / (22e)-(25r)-1alpha,25,26-trihydroxy-22,23-didehydrocholecalciferol

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](/C=C/C[C@](C)(CO)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/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h5,7,9-10,18,22-25,28-31H,2,6,8,11-17H2,1,3-4H3/b7-5+,20-9+,21-10-/t18-,22-,23-,24+,25+,26-,27-/m1/s1
InChIKey
JYHXCOMHKCOBKF-PZHXCHGBSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,6R)-6,7-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 211.6
[M+Na]+ 453.29754 211.6
[M-H]- 429.30104 210.8
[M+NH4]+ 448.34214 223.4
[M+K]+ 469.27148 203.9
[M+H-H2O]+ 413.30558 207.2
[M+HCOO]- 475.30652 214.4
[M+CH3COO]- 489.32217 222.1
[M+Na-2H]- 451.28299 203.6
[M]+ 430.30777 201.4
[M]- 430.30887 201.4
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.