CID 171119010

3beta,5alpha,6beta-trihydroxycholestan-(25r)26-oic acid

Structural Information

Molecular Formula
C27H46O5
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]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H46O5/c1-16(6-5-7-17(2)24(30)31)20-8-9-21-19-14-23(29)27(32)15-18(28)10-13-26(27,4)22(19)11-12-25(20,21)3/h16-23,28-29,32H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19+,20-,21+,22+,23-,25-,26-,27+/m1/s1
InChIKey
LMWUOMGULHFSQR-HDEGCWFHSA-N
Compound name
(2R,6R)-2-methyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.33453 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.34181 215.1
[M+Na]+ 473.32375 215.5
[M-H]- 449.32725 212.2
[M+NH4]+ 468.36835 231.6
[M+K]+ 489.29769 210.4
[M+H-H2O]+ 433.33179 211.4
[M+HCOO]- 495.33273 212.9
[M+CH3COO]- 509.34838 229.3
[M+Na-2H]- 471.30920 208.7
[M]+ 450.33398 207.4
[M]- 450.33508 207.4
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.