CID 156613038

Chebi:178101

Structural Information

Molecular Formula
C24H30O11S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)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/C24H30O11S/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/h3,5,10,14-16,18-21,23,26-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/t14-,15-,16+,18+,19-,20+,21+,23-,24+/m1/s1
InChIKey
OHNDSIZOMMVECR-NFMHSUPCSA-N
Compound name
(2S,3R,4S,5R,6S)-3,5-dihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.1509 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.15818 209.3
[M+Na]+ 549.14012 210.9
[M-H]- 525.14362 211.1
[M+NH4]+ 544.18472 217.1
[M+K]+ 565.11406 211.0
[M+H-H2O]+ 509.14816 205.6
[M+HCOO]- 571.14910 206.2
[M+CH3COO]- 585.16475 238.1
[M+Na-2H]- 547.12557 210.8
[M]+ 526.15035 210.4
[M]- 526.15145 210.4
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.