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]+ 431.31560 209.3
[M+Na]+ 453.29754 210.2
[M-H]- 429.30104 210.3
[M+NH4]+ 448.34214 226.5
[M+K]+ 469.27148 205.0
[M+H-H2O]+ 413.30558 203.8
[M+HCOO]- 475.30652 211.9
[M+CH3COO]- 489.32217 232.3
[M+Na-2H]- 451.28299 202.1
[M]+ 430.30777 203.0
[M]- 430.30887 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.