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]+ 529.173776 209.7
[M+Na]+ 551.155718 210.6
[M-H]- 527.159224 210.2
[M+NH4]+ 546.200323 216.9
[M+K]+ 567.129658 210.7
[M+H-H2O]+ 511.163760 206.3
[M+HCOO]- 573.164701 205.0
[M+CH3COO]- 587.180351 237.0
[M+Na-2H]- 549.141166 211.1
[M]+ 528.16595142 209.9
[M]- 528.16704858 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.