CID 9547282

1alpha-hydroxy-25,26,27-trinorvitamin d3 24-carboxylic acid

Structural Information

Molecular Formula
C24H36O4
SMILES
C[C@H](CCC(=O)O)[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/C24H36O4/c1-15(6-11-23(27)28)20-9-10-21-17(5-4-12-24(20,21)3)7-8-18-13-19(25)14-22(26)16(18)2/h7-8,15,19-22,25-26H,2,4-6,9-14H2,1,3H3,(H,27,28)/b17-7+,18-8-/t15-,19-,20-,21+,22+,24-/m1/s1
InChIKey
OOUYRLBHGAIYSC-JIOPYBTOSA-N
Compound name
(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.26135 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.26863 198.9
[M+Na]+ 411.25057 200.0
[M-H]- 387.25407 199.9
[M+NH4]+ 406.29517 213.0
[M+K]+ 427.22451 193.5
[M+H-H2O]+ 371.25861 194.0
[M+HCOO]- 433.25955 204.9
[M+CH3COO]- 447.27520 216.5
[M+Na-2H]- 409.23602 190.2
[M]+ 388.26080 189.4
[M]- 388.26190 189.4
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.