CID 9547638

1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin d3 / 1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)cholecalciferol

Structural Information

Molecular Formula
C33H56O4
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)CCCCCCO)O)C
InChI
InChI=1S/C33H56O4/c1-23(12-10-19-32(3,4)37)28-17-18-29-25(13-11-20-33(28,29)5)15-16-26-22-30(35)27(31(36)24(26)2)14-8-6-7-9-21-34/h15-16,23,27-31,34-37H,2,6-14,17-22H2,1,3-5H3/b25-15+,26-16-/t23-,27-,28-,29+,30-,31-,33-/m1/s1
InChIKey
MAINXJQGDLCPQQ-ALINLBMXSA-N
Compound name
(1R,2R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(6-hydroxyhexyl)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

516.41785 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.42513 236.5
[M+Na]+ 539.40707 234.2
[M-H]- 515.41057 234.6
[M+NH4]+ 534.45167 245.0
[M+K]+ 555.38101 226.2
[M+H-H2O]+ 499.41511 231.4
[M+HCOO]- 561.41605 237.0
[M+CH3COO]- 575.43170 242.3
[M+Na-2H]- 537.39252 225.2
[M]+ 516.41730 229.5
[M]- 516.41840 229.5
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