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

9
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 204.5
[M+Na]+ 481.21966 212.4
[M+NH4]+ 476.26426 215.8
[M+K]+ 497.19360 202.6
[M-H]- 457.22316 207.0
[M+Na-2H]- 479.20511 208.3
[M]+ 458.22989 206.7
[M]- 458.23099 206.7
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

patents stripe