CID 91825748

(25r)-3beta,4beta-dihydroxycholest-5-en-26-oate(1-)

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
InChI
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)19-10-11-20-18-8-9-22-24(29)23(28)13-15-27(22,4)21(18)12-14-26(19,20)3/h9,16-21,23-24,28-29H,5-8,10-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19-,20+,21+,23+,24-,26-,27-/m1/s1
InChIKey
YKGKKDOYGJEANO-ZOQSZFPJSA-N
Compound name
(2R,6R)-6-[(3S,4R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 209.4
[M+Na]+ 455.31319 214.1
[M+NH4]+ 450.35779 218.5
[M+K]+ 471.28713 207.1
[M-H]- 431.31669 208.9
[M+Na-2H]- 453.29864 207.1
[M]+ 432.32342 209.7
[M]- 432.32452 209.7
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

No patent data available for this compound.