CID 5284185

5alpha-dermophol

Structural Information

Molecular Formula
C27H48O6
SMILES
C[C@H](CCCC(CO)(CO)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/C27H48O6/c1-16(5-4-9-27(33,14-28)15-29)19-6-7-20-24-21(13-23(32)26(19,20)3)25(2)10-8-18(30)11-17(25)12-22(24)31/h16-24,28-33H,4-15H2,1-3H3/t16-,17-,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1
InChIKey
HPLSPEXKVCTFLL-WBDPMGSVSA-N
Compound name
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-(hydroxymethyl)heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.3451 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.35238 219.0
[M+Na]+ 491.33432 218.5
[M-H]- 467.33782 213.6
[M+NH4]+ 486.37892 231.8
[M+K]+ 507.30826 213.2
[M+H-H2O]+ 451.34236 216.0
[M+HCOO]- 513.34330 214.2
[M+CH3COO]- 527.35895 228.7
[M+Na-2H]- 489.31977 214.5
[M]+ 468.34455 211.0
[M]- 468.34565 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.