PubChemLite - Calotoxin (C29H40O10)

Structural Information

Molecular Formula

SMILES

CC1C(C(C2(C(O1)OC3CC4CCC5C(C4(CC3O2)C=O)CCC6(C5(CCC6C7=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

InChIKey

LYSHVSOMKBORDM-UHFFFAOYSA-N

Compound name

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	549.26943	223.2
[M+Na]+	571.25137	226.8
[M+NH4]+	566.29597	233.0
[M+K]+	587.22531	221.7
[M-H]-	547.25487	227.7
[M+Na-2H]-	569.23682	218.2
[M]+	548.26160	225.1
[M]-	548.26270	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.26943

223.2

[M+Na]+

571.25137

226.8

[M+NH4]+

566.29597

233.0

[M+K]+

587.22531

221.7

[M-H]-

547.25487

227.7

[M+Na-2H]-

569.23682

218.2

[M]+

548.26160

225.1

[M]-

548.26270

225.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Calotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe