CID 52931345

12beta,16beta,20r-trihydroxy-cholest-1,4-dien-3-one

Structural Information

Molecular Formula
C27H42O4
SMILES
CC(C)CCC[C@](C)([C@H]1[C@H](C[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)O
InChI
InChI=1S/C27H42O4/c1-16(2)7-6-11-26(4,31)24-22(29)14-21-19-9-8-17-13-18(28)10-12-25(17,3)20(19)15-23(30)27(21,24)5/h10,12-13,16,19-24,29-31H,6-9,11,14-15H2,1-5H3/t19-,20+,21+,22+,23-,24-,25+,26-,27-/m1/s1
InChIKey
VMYXEDHXCHZEOG-KFXBGMTHSA-N
Compound name
(8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

430.30832 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 210.4
[M+Na]+ 453.29754 213.8
[M-H]- 429.30104 210.3
[M+NH4]+ 448.34214 227.2
[M+K]+ 469.27148 207.9
[M+H-H2O]+ 413.30558 206.0
[M+HCOO]- 475.30652 213.1
[M+CH3COO]- 489.32217 228.5
[M+Na-2H]- 451.28299 207.6
[M]+ 430.30777 206.5
[M]- 430.30887 206.5
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