CID 9547316

(20s)-1alpha,20,25-trihydroxy-24-norvitamin d3/(20s)-1alpha,20,25-trihydroxy-24-norcholecalciferol

Structural Information

Molecular Formula
C26H42O4
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@](C)(CCC(C)(C)O)O
InChI
InChI=1S/C26H42O4/c1-17-19(15-20(27)16-22(17)28)9-8-18-7-6-12-25(4)21(18)10-11-23(25)26(5,30)14-13-24(2,3)29/h8-9,20-23,27-30H,1,6-7,10-16H2,2-5H3/b18-8+,19-9-/t20-,21+,22+,23+,25+,26+/m1/s1
InChIKey
LZTXMVHOUSVQPL-XLDAUDPLSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,5-dihydroxy-5-methylhexan-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

418.30832 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 207.5
[M+Na]+ 441.29754 208.2
[M-H]- 417.30104 207.0
[M+NH4]+ 436.34214 220.0
[M+K]+ 457.27148 201.5
[M+H-H2O]+ 401.30558 203.8
[M+HCOO]- 463.30652 210.0
[M+CH3COO]- 477.32217 220.1
[M+Na-2H]- 439.28299 202.8
[M]+ 418.30777 198.1
[M]- 418.30887 198.1
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.