CID 9547507

(22s)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin d3 / (22s)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrocholecalciferol

Structural Information

Molecular Formula
C29H44O4
SMILES
CCC(CC)(C#C[C@H]([C@@H](C)[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)O)O
InChI
InChI=1S/C29H44O4/c1-6-29(33,7-2)16-14-26(31)20(4)24-12-13-25-21(9-8-15-28(24,25)5)10-11-22-17-23(30)18-27(32)19(22)3/h10-11,20,23-27,30-33H,3,6-9,12-13,15,17-18H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24+,25-,26+,27-,28+/m0/s1
InChIKey
QTQPODIWHQDUFX-NZTAYOLOSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-6-ethyl-3,6-dihydroxyoct-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

456.32397 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 222.3
[M+Na]+ 479.31319 225.9
[M-H]- 455.31669 220.8
[M+NH4]+ 474.35779 232.1
[M+K]+ 495.28713 214.6
[M+H-H2O]+ 439.32123 212.7
[M+HCOO]- 501.32217 220.2
[M+CH3COO]- 515.33782 230.6
[M+Na-2H]- 477.29864 212.2
[M]+ 456.32342 208.0
[M]- 456.32452 208.0
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.