CID 9547292

1,25-dihydroxy-2,4-dinor-1,3-secovitamin d3 / 1,25-dihydroxy-2,4-dinor-1,3-secocholecalciferol

Structural Information

Molecular Formula
C25H42O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C(\CO)/C(=C)CO)C
InChI
InChI=1S/C25H42O3/c1-18(8-6-14-24(3,4)28)22-12-13-23-20(9-7-15-25(22,23)5)10-11-21(17-27)19(2)16-26/h10-11,18,22-23,26-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,25-/m1/s1
InChIKey
SJNUNWPABBITOQ-KTZDGRMWSA-N
Compound name
(2E)-2-[(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]-3-methylidenebutane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.3134 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.32068 204.9
[M+Na]+ 413.30262 204.6
[M-H]- 389.30612 202.3
[M+NH4]+ 408.34722 218.9
[M+K]+ 429.27656 198.7
[M+H-H2O]+ 373.31066 200.9
[M+HCOO]- 435.31160 210.7
[M+CH3COO]- 449.32725 217.9
[M+Na-2H]- 411.28807 198.1
[M]+ 390.31285 199.5
[M]- 390.31395 199.5
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

No patent data available for this compound.