CID 52931541

3alpha,7alpha,16alpha-trihydroxy-5beta-cholestan-26-oic acid

Structural Information

Molecular Formula
C27H46O5
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
InChI
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)24-22(30)14-20-23-19(9-11-27(20,24)4)26(3)10-8-18(28)12-17(26)13-21(23)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19+,20+,21-,22-,23-,24+,26+,27+/m1/s1
InChIKey
QZONSSHZQMQWEL-CQXSIBMESA-N
Compound name
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.34181 214.7
[M+Na]+ 473.32375 214.6
[M-H]- 449.32725 211.9
[M+NH4]+ 468.36835 229.5
[M+K]+ 489.29769 209.6
[M+H-H2O]+ 433.33179 210.9
[M+HCOO]- 495.33273 212.5
[M+CH3COO]- 509.34838 231.0
[M+Na-2H]- 471.30920 206.5
[M]+ 450.33398 206.9
[M]- 450.33508 206.9
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.