CID 44263325

4beta-carboxy-5alpha-cholestane-3alpha,7alpha,12alpha-triol

Structural Information

Molecular Formula
C28H48O5
SMILES
C[C@H](CCCC(C)C)[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]([C@@H]4C(=O)O)O)C)O)O)C
InChI
InChI=1S/C28H48O5/c1-15(2)7-6-8-16(3)17-9-10-18-24-20(14-23(31)28(17,18)5)27(4)12-11-21(29)25(26(32)33)19(27)13-22(24)30/h15-25,29-31H,6-14H2,1-5H3,(H,32,33)/t16-,17-,18+,19+,20+,21-,22-,23+,24+,25-,27+,28-/m1/s1
InChIKey
VWKIOWRUMFPYLP-WKOPZGHNSA-N
Compound name
(3R,4R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.3502 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35748 218.1
[M+Na]+ 487.33942 218.4
[M-H]- 463.34292 215.4
[M+NH4]+ 482.38402 232.5
[M+K]+ 503.31336 213.3
[M+H-H2O]+ 447.34746 214.5
[M+HCOO]- 509.34840 215.5
[M+CH3COO]- 523.36405 235.3
[M+Na-2H]- 485.32487 209.0
[M]+ 464.34965 211.0
[M]- 464.35075 211.0
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.