CID 5284297

3alpha,7alpha,12alpha-trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acid

Structural Information

Molecular Formula
C28H46O5
SMILES
C[C@H](C/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/C28H46O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h6,16-25,29-31H,7-14H2,1-5H3,(H,32,33)/b15-6+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKey
OHNCMRIDBJLJKB-YWVMPULNSA-N
Compound name
(E,6R)-2,3-dimethyl-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

462.33453 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.34181 217.1
[M+Na]+ 485.32375 216.7
[M-H]- 461.32725 214.2
[M+NH4]+ 480.36835 231.3
[M+K]+ 501.29769 211.6
[M+H-H2O]+ 445.33179 213.8
[M+HCOO]- 507.33273 213.7
[M+CH3COO]- 521.34838 233.7
[M+Na-2H]- 483.30920 207.5
[M]+ 462.33398 208.2
[M]- 462.33508 208.2
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.