CID 9908983

25-hydroxy-7-dehydrocholesterol

Structural Information

Molecular Formula
C27H44O2
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,18,20,22-24,28-29H,6-7,10-17H2,1-5H3/t18-,20+,22-,23+,24+,26+,27-/m1/s1
InChIKey
JJFYNCJHSCTBPW-TVQCKQBJSA-N
Compound name
(3S,9S,10R,13R,14R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

126
Patents

400.33414 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 203.6
[M+Na]+ 423.32336 210.8
[M+NH4]+ 418.36796 214.7
[M+K]+ 439.29730 201.8
[M-H]- 399.32686 204.9
[M+Na-2H]- 421.30881 204.5
[M]+ 400.33359 205.2
[M]- 400.33469 205.2
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