CID 25436

Scillicyanoside

Structural Information

Molecular Formula
C32H42O12
SMILES
CC(=O)O[C@H]1C[C@@]2(C3CC[C@@]4(C=CCC[C@@]4(C3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C=O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)O
InChI
InChI=1S/C32H42O12/c1-17(35)42-21-13-32(40)20-8-12-31(44-28-27(39)26(38)25(37)22(14-33)43-28)10-4-3-9-30(31,16-34)19(20)7-11-29(32,2)24(21)18-5-6-23(36)41-15-18/h4-6,10,15-16,19-22,24-28,33,37-40H,3,7-9,11-14H2,1-2H3/t19?,20?,21-,22?,24-,25+,26?,27?,28-,29+,30-,31+,32-/m0/s1
InChIKey
DDAAWSFCUWNNES-VZVRGTEASA-N
Compound name
[(5S,10S,13R,14S,16S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.26764 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.27492 237.7
[M+Na]+ 641.25686 239.9
[M-H]- 617.26036 242.0
[M+NH4]+ 636.30146 245.0
[M+K]+ 657.23080 241.3
[M+H-H2O]+ 601.26490 230.6
[M+HCOO]- 663.26584 233.3
[M+CH3COO]- 677.28149 256.1
[M+Na-2H]- 639.24231 256.2
[M]+ 618.26709 237.0
[M]- 618.26819 237.0
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

No patent data available for this compound.