CID 211843

Scillirubroside

Structural Information

Molecular Formula
C30H42O10
SMILES
C[C@]12CC[C@@H]3[C@]4(CC[C@@H](C=C4CC[C@]3([C@]1(CC[C@@H]2C5=COC(=O)C=C5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
InChI
InChI=1S/C30H42O10/c1-27-9-6-18(39-26-25(35)24(34)23(33)20(14-31)40-26)13-17(27)5-11-29(36)21(27)8-10-28(2)19(7-12-30(28,29)37)16-3-4-22(32)38-15-16/h3-4,13,15,18-21,23-26,31,33-37H,5-12,14H2,1-2H3/t18-,19+,20+,21+,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1
InChIKey
BJMUUWKMFHDGQB-CZQKLFHBSA-N
Compound name
5-[(3S,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

8
Patents

562.2778 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28508 230.4
[M+Na]+ 585.26702 233.9
[M-H]- 561.27052 234.1
[M+NH4]+ 580.31162 240.0
[M+K]+ 601.24096 233.0
[M+H-H2O]+ 545.27506 223.1
[M+HCOO]- 607.27600 225.7
[M+CH3COO]- 621.29165 233.6
[M+Na-2H]- 583.25247 229.8
[M]+ 562.27725 226.6
[M]- 562.27835 226.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe