CID 15378640

Alloglaucotoxigenin

Structural Information

Molecular Formula
C23H32O6
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1([C@@H](C[C@@H]2C4=CC(=O)OC4)O)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)C=O
InChI
InChI=1S/C23H32O6/c1-21-6-5-16-17(3-2-14-9-15(25)4-7-22(14,16)12-24)23(21,28)19(26)10-18(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15-,16-,17+,18+,19+,21+,22+,23+/m0/s1
InChIKey
QJKATDKDXQSALV-TYXULLFHSA-N
Compound name
(3S,5S,8R,9S,10R,13R,14S,15R,17R)-3,14,15-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.21988 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.227156 196.0
[M+Na]+ 427.209098 201.0
[M-H]- 403.212604 200.3
[M+NH4]+ 422.253703 215.6
[M+K]+ 443.183038 195.9
[M+H-H2O]+ 387.217140 191.8
[M+HCOO]- 449.218081 200.3
[M+CH3COO]- 463.233731 203.2
[M+Na-2H]- 425.194546 194.1
[M]+ 404.21933142 189.7
[M]- 404.22042858 189.7
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.