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

No literature data available for this compound.

Patent stripe

patents stripe