CID 156613043

Chebi:178106

Structural Information

Molecular Formula
C25H36O11S
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O)C
InChI
InChI=1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1
InChIKey
TWXJVJRXDDFULE-FLCQFZNTSA-N
Compound name
(2S,3R,4S,5R,6R)-6-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.1978 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.20508 214.0
[M+Na]+ 567.18702 214.5
[M-H]- 543.19052 214.6
[M+NH4]+ 562.23162 223.0
[M+K]+ 583.16096 214.9
[M+H-H2O]+ 527.19506 211.4
[M+HCOO]- 589.19600 207.6
[M+CH3COO]- 603.21165 241.4
[M+Na-2H]- 565.17247 215.7
[M]+ 544.19725 213.5
[M]- 544.19835 213.5
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.