CID 165562

Desacetylscillirosidin

Structural Information

Molecular Formula
C24H32O6
SMILES
C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C=C4[C@@H](C[C@]3([C@]1(CC[C@@H]2C5=COC(=O)C=C5)O)O)O)O)C
InChI
InChI=1S/C24H32O6/c1-21-8-5-15(25)11-17(21)18(26)12-23(28)19(21)7-9-22(2)16(6-10-24(22,23)29)14-3-4-20(27)30-13-14/h3-4,11,13,15-16,18-19,25-26,28-29H,5-10,12H2,1-2H3/t15-,16+,18+,19+,21-,22+,23-,24+/m0/s1
InChIKey
CAOKMXJYIBQRBR-ZOZWTODISA-N
Compound name
5-[(3S,6R,8S,9R,10R,13R,14R,17R)-3,6,8,14-tetrahydroxy-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.21988 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 198.8
[M+Na]+ 439.20910 206.1
[M-H]- 415.21260 202.7
[M+NH4]+ 434.25370 217.7
[M+K]+ 455.18304 201.4
[M+H-H2O]+ 399.21714 192.2
[M+HCOO]- 461.21808 203.1
[M+CH3COO]- 475.23373 206.2
[M+Na-2H]- 437.19455 201.3
[M]+ 416.21933 194.7
[M]- 416.22043 194.7
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.