CID 126456493

Chebi:137488

Structural Information

Molecular Formula
C24H30O9
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
InChIKey
LUVBXKQCOJYEJY-OWYKRJLGSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,16R)-16-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.189 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19628 203.9
[M+Na]+ 485.17822 207.2
[M-H]- 461.18172 205.9
[M+NH4]+ 480.22282 214.0
[M+K]+ 501.15216 204.9
[M+H-H2O]+ 445.18626 198.6
[M+HCOO]- 507.18720 204.5
[M+CH3COO]- 521.20285 229.8
[M+Na-2H]- 483.16367 200.4
[M]+ 462.18845 199.4
[M]- 462.18955 199.4
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.