CID 156613047

Chebi:178099

Structural Information

Molecular Formula
C24H32O12S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)OS(=O)(=O)O)O)O)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)35-23-18(28)19(36-37(31,32)33)17(27)20(34-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24+/m1/s1
InChIKey
WZEUDTCDCKLJGM-LJJCFFLASA-N
Compound name
(2S,3R,4S,5R,6R)-6-[[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.16144 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.16872 211.3
[M+Na]+ 567.15066 211.9
[M-H]- 543.15416 210.6
[M+NH4]+ 562.19526 217.2
[M+K]+ 583.12460 212.7
[M+H-H2O]+ 527.15870 208.4
[M+HCOO]- 589.15964 205.1
[M+CH3COO]- 603.17529 239.7
[M+Na-2H]- 565.13611 212.8
[M]+ 544.16089 211.9
[M]- 544.16199 211.9
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.