CID 5284286

3,7-dioxo-5alpha-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-18,20-22,24H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18-,20-,21+,22+,24+,26+,27-/m1/s1
InChIKey
OUQMLKCDAUAMKU-RYPQTBJDSA-N
Compound name
(6R)-6-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.315596 209.3
[M+Na]+ 453.297538 210.2
[M-H]- 429.301044 210.3
[M+NH4]+ 448.342143 226.5
[M+K]+ 469.271478 205.0
[M+H-H2O]+ 413.305580 203.8
[M+HCOO]- 475.306521 211.9
[M+CH3COO]- 489.322171 232.3
[M+Na-2H]- 451.282986 202.1
[M]+ 430.30777142 203.0
[M]- 430.30886858 203.0
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.