CID 9547585

1alpha,25-dihydroxy-(26,26)-(27,27)-diethanovitamin d3 / 1alpha,25-dihydroxy-(26,26)-(27,27)-diethanocholecalciferol

Structural Information

Molecular Formula
C31H48O3
SMILES
C[C@H](CCCC(C1CC1)(C2CC2)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C\C=C/5\C[C@H](C[C@@H](C5=C)O)O)C
InChI
InChI=1S/C31H48O3/c1-20(6-4-17-31(34,24-10-11-24)25-12-13-25)27-14-15-28-22(7-5-16-30(27,28)3)8-9-23-18-26(32)19-29(33)21(23)2/h8-9,20,24-29,32-34H,2,4-7,10-19H2,1,3H3/b22-8+,23-9-/t20-,26-,27-,28+,29+,30-/m1/s1
InChIKey
XLOOAPQXGQUZDQ-FLOOHNOFSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dicyclopropyl-6-hydroxyhexan-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

468.36035 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 201.3
[M+Na]+ 491.34957 201.1
[M-H]- 467.35307 207.0
[M+NH4]+ 486.39417 202.0
[M+K]+ 507.32351 195.8
[M+H-H2O]+ 451.35761 198.3
[M+HCOO]- 513.35855 203.5
[M+CH3COO]- 527.37420 236.2
[M+Na-2H]- 489.33502 193.6
[M]+ 468.35980 197.2
[M]- 468.36090 197.2
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.