CID 56840852

Calotoxin

Structural Information

Molecular Formula
C29H40O10
SMILES
C[C@@H]1[C@H]([C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5C([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O)O
InChI
InChI=1S/C29H40O10/c1-14-23(32)24(33)29(35)25(37-14)38-20-10-16-3-4-19-18(27(16,13-30)11-21(20)39-29)5-7-26(2)17(6-8-28(19,26)34)15-9-22(31)36-12-15/h9,13-14,16-21,23-25,32-35H,3-8,10-12H2,1-2H3/t14-,16+,17-,18?,19-,20-,21-,23-,24-,25+,26-,27-,28+,29+/m1/s1
InChIKey
LYSHVSOMKBORDM-LQHZDSTDSA-N
Compound name
(1S,3R,5S,7R,8S,9R,10S,12R,14R,18R,19R,22S,23R)-8,9,10,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

73
Patents

548.26215 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26943 220.8
[M+Na]+ 571.25137 224.6
[M-H]- 547.25487 225.7
[M+NH4]+ 566.29597 232.8
[M+K]+ 587.22531 224.0
[M+H-H2O]+ 531.25941 215.8
[M+HCOO]- 593.26035 212.0
[M+CH3COO]- 607.27600 224.6
[M+Na-2H]- 569.23682 219.1
[M]+ 548.26160 217.0
[M]- 548.26270 217.0
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

patents stripe