CID 9547462

(22s)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a-homo-20-epivitamin d3 / (22s)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a-homo-20-epicholecalciferol

Structural Information

Molecular Formula
C28H42O4
SMILES
C[C@H]([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)[C@@H](C#CCC(C)(C)O)O
InChI
InChI=1S/C28H42O4/c1-18-21(16-22(29)17-26(18)31)11-10-20-8-6-15-28(5)23(12-13-24(20)28)19(2)25(30)9-7-14-27(3,4)32/h10-11,19,22-26,29-32H,1,6,8,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25-,26+,28-/m1/s1
InChIKey
UKQNCFNXBITWKF-JUOPNIRESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3,7-dihydroxy-7-methyloct-4-yn-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

442.30832 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.31560 218.7
[M+Na]+ 465.29754 222.7
[M-H]- 441.30104 217.4
[M+NH4]+ 460.34214 229.1
[M+K]+ 481.27148 211.6
[M+H-H2O]+ 425.30558 209.3
[M+HCOO]- 487.30652 217.0
[M+CH3COO]- 501.32217 228.0
[M+Na-2H]- 463.28299 209.1
[M]+ 442.30777 204.2
[M]- 442.30887 204.2
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.