CID 156613054

Chebi:178093

Structural Information

Molecular Formula
C24H32O11S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKey
SQOPKKTYGVIMPS-ZDFSTSLFSA-N
Compound name
(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.1665 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.17378 209.7
[M+Na]+ 551.15572 210.6
[M-H]- 527.15922 210.2
[M+NH4]+ 546.20032 216.9
[M+K]+ 567.12966 210.7
[M+H-H2O]+ 511.16376 206.3
[M+HCOO]- 573.16470 205.0
[M+CH3COO]- 587.18035 237.0
[M+Na-2H]- 549.14117 211.1
[M]+ 528.16595 209.9
[M]- 528.16705 209.9
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.