CID 52931343

27-nor-22r-hydroxy-5alpha-cholestan-3,6-dione

Structural Information

Molecular Formula
C26H42O3
SMILES
CCCC[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C26H42O3/c1-5-6-7-23(28)16(2)19-8-9-20-18-15-24(29)22-14-17(27)10-12-26(22,4)21(18)11-13-25(19,20)3/h16,18-23,28H,5-15H2,1-4H3/t16-,18-,19+,20-,21-,22+,23+,25+,26+/m0/s1
InChIKey
XZSOHMWSWMSLPQ-GPYRGFSRSA-N
Compound name
(5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxyheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

402.3134 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.32068 204.4
[M+Na]+ 425.30262 206.0
[M-H]- 401.30612 205.7
[M+NH4]+ 420.34722 223.0
[M+K]+ 441.27656 200.1
[M+H-H2O]+ 385.31066 198.5
[M+HCOO]- 447.31160 208.1
[M+CH3COO]- 461.32725 227.0
[M+Na-2H]- 423.28807 198.2
[M]+ 402.31285 197.5
[M]- 402.31395 197.5
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