CID 24779615

26,27-dihomo-1alpha-hydroxyvitamin d2

Structural Information

Molecular Formula
C30H48O2
SMILES
CCC(CC)[C@@H](C)/C=C/[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
InChI
InChI=1S/C30H48O2/c1-7-23(8-2)20(3)11-12-21(4)27-15-16-28-24(10-9-17-30(27,28)6)13-14-25-18-26(31)19-29(32)22(25)5/h11-14,20-21,23,26-29,31-32H,5,7-10,15-19H2,1-4,6H3/b12-11+,24-13+,25-14-/t20-,21+,26+,27+,28-,29-,30+/m0/s1
InChIKey
KWGCQDHYSNRQEA-IWJSHSMTSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-6-ethyl-5-methyloct-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

9
Patents

440.36542 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 218.1
[M+Na]+ 463.35464 217.1
[M-H]- 439.35814 219.4
[M+NH4]+ 458.39924 230.8
[M+K]+ 479.32858 209.2
[M+H-H2O]+ 423.36268 212.5
[M+HCOO]- 485.36362 222.2
[M+CH3COO]- 499.37927 232.2
[M+Na-2H]- 461.34009 205.1
[M]+ 440.36487 208.6
[M]- 440.36597 208.6
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

patents stripe