CID 191124

1alpha,25-dihydroxycholesterol

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
InChI
InChI=1S/C27H46O3/c1-17(7-6-13-25(2,3)30)21-10-11-22-20-9-8-18-15-19(28)16-24(29)27(18,5)23(20)12-14-26(21,22)4/h8,17,19-24,28-30H,6-7,9-16H2,1-5H3/t17-,19-,20+,21-,22+,23+,24+,26-,27+/m1/s1
InChIKey
WPCGHPRVQQXAMT-FDRPCONVSA-N
Compound name
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

54
Patents

418.3447 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 210.7
[M+Na]+ 441.33392 212.3
[M-H]- 417.33742 209.8
[M+NH4]+ 436.37852 227.9
[M+K]+ 457.30786 206.1
[M+H-H2O]+ 401.34196 206.0
[M+HCOO]- 463.34290 211.7
[M+CH3COO]- 477.35855 226.0
[M+Na-2H]- 439.31937 206.9
[M]+ 418.34415 204.0
[M]- 418.34525 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe