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]+ 433.33125 211.7
[M+Na]+ 455.31319 212.4
[M-H]- 431.31669 210.6
[M+NH4]+ 450.35779 227.8
[M+K]+ 471.28713 206.9
[M+H-H2O]+ 415.32123 206.9
[M+HCOO]- 477.32217 212.5
[M+CH3COO]- 491.33782 228.9
[M+Na-2H]- 453.29864 204.7
[M]+ 432.32342 205.0
[M]- 432.32452 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.