PubChemLite - Myotoxin a (C29H38O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2C3(CC1)COC(=O)C=C(C(COC(/C=C/C=C/C(=O)OC4C3(C5(CO5)C(C4)O2)C)C(C)O)O)C

InChI

InChI=1S/C29H38O9/c1-17-9-10-28-15-35-26(33)12-18(2)20(31)14-34-21(19(3)30)7-5-6-8-25(32)38-22-13-24(37-23(28)11-17)29(16-36-29)27(22,28)4/h5-8,11-12,19-24,30-31H,9-10,13-16H2,1-4H3/b7-5+,8-6+,18-12?

InChIKey

XHEPXCWCOGMKMI-BKEOKNCFSA-N

Compound name

(18E,20E)-14-hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione

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]+	531.25888	209.5
[M+Na]+	553.24082	220.1
[M+NH4]+	548.28542	218.2
[M+K]+	569.21476	215.5
[M-H]-	529.24432	224.8
[M+Na-2H]-	551.22627	212.8
[M]+	530.25105	216.7
[M]-	530.25215	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.25888

209.5

[M+Na]+

553.24082

220.1

[M+NH4]+

548.28542

218.2

[M+K]+

569.21476

215.5

[M-H]-

529.24432

224.8

[M+Na-2H]-

551.22627

212.8

[M]+

530.25105

216.7

[M]-

530.25215

216.7

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

Myotoxin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe