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
2
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]+ 433.331246 211.7
[M+Na]+ 455.313188 212.4
[M-H]- 431.316694 210.6
[M+NH4]+ 450.357793 227.8
[M+K]+ 471.287128 206.9
[M+H-H2O]+ 415.321230 206.9
[M+HCOO]- 477.322171 212.5
[M+CH3COO]- 491.337821 228.9
[M+Na-2H]- 453.298636 204.7
[M]+ 432.32342142 205.0
[M]- 432.32451858 205.0
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.