CID 12315397

Scillirosidin

Structural Information

Molecular Formula
C26H34O7
SMILES
CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O)C)O
InChI
InChI=1S/C26H34O7/c1-15(27)33-20-13-25(30)21(23(2)9-6-17(28)12-19(20)23)8-10-24(3)18(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-18,20-21,28,30-31H,6-11,13H2,1-3H3/t17-,18+,20+,21+,23-,24+,25-,26+/m0/s1
InChIKey
SOJXCEWHLPYBAF-KDVWZPTCSA-N
Compound name
[(3S,6R,8S,9R,10R,13R,14R,17R)-3,8,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

458.23044 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23772 207.4
[M+Na]+ 481.21966 213.8
[M-H]- 457.22316 212.1
[M+NH4]+ 476.26426 224.9
[M+K]+ 497.19360 210.5
[M+H-H2O]+ 441.22770 200.7
[M+HCOO]- 503.22864 211.7
[M+CH3COO]- 517.24429 214.3
[M+Na-2H]- 479.20511 208.9
[M]+ 458.22989 205.6
[M]- 458.23099 205.6
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.