CID 119454

Daphnetoxin

Structural Information

Molecular Formula
C27H30O8
SMILES
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C
InChI
InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1
InChIKey
LGEROVMQYFTBDI-FFIGBMOQSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

205
Patents

482.19406 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.20134 193.6
[M+Na]+ 505.18328 202.9
[M-H]- 481.18678 202.0
[M+NH4]+ 500.22788 206.4
[M+K]+ 521.15722 203.1
[M+H-H2O]+ 465.19132 190.8
[M+HCOO]- 527.19226 191.6
[M+CH3COO]- 541.20791 201.3
[M+Na-2H]- 503.16873 198.0
[M]+ 482.19351 200.3
[M]- 482.19461 200.3
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