CID 5284238

3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-23-en-26-oic acid

Structural Information

Molecular Formula
C27H44O5
SMILES
C[C@H](C/C=C/C(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h5,7,15-24,28-30H,6,8-14H2,1-4H3,(H,31,32)/b7-5+/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
QSXDPPCWQOXDPP-GFQZIOBESA-N
Compound name
(E,6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]hept-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.31888 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.32616 213.6
[M+Na]+ 471.30810 214.0
[M-H]- 447.31160 211.0
[M+NH4]+ 466.35270 228.5
[M+K]+ 487.28204 208.3
[M+H-H2O]+ 431.31614 209.9
[M+HCOO]- 493.31708 211.7
[M+CH3COO]- 507.33273 229.8
[M+Na-2H]- 469.29355 205.5
[M]+ 448.31833 205.1
[M]- 448.31943 205.1
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.