CID 439479

3,7,12-trihydroxycholestan-26-al

Structural Information

Molecular Formula
C27H46O4
SMILES
C[C@H](CCCC(C)C=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/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
USFJGINJGUIFSY-XZULNKEGSA-N
Compound name
(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]heptanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

6
Patents

434.3396 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.34688 210.5
[M+Na]+ 457.32882 215.0
[M+NH4]+ 452.37342 219.7
[M+K]+ 473.30276 207.7
[M-H]- 433.33232 210.1
[M+Na-2H]- 455.31427 207.4
[M]+ 434.33905 210.9
[M]- 434.34015 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe