PubChemLite - Pm-toxin a (C33H60O8)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O

InChI

InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1

InChIKey

RFJUKGGHUDCGDN-QWWQXMGCSA-N

Compound name

(4R,12R,20R,28R)-4,12,20,28-tetrahydroxytritriacontane-2,10,18,26-tetrone

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]+	585.43611	242.3
[M+Na]+	607.41805	245.9
[M-H]-	583.42155	238.2
[M+NH4]+	602.46265	247.9
[M+K]+	623.39199	248.5
[M+H-H2O]+	567.42609	242.4
[M+HCOO]-	629.42703	229.4
[M+CH3COO]-	643.44268	255.4
[M+Na-2H]-	605.40350	228.0
[M]+	584.42828	239.4
[M]-	584.42938	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.43611

242.3

[M+Na]+

607.41805

245.9

[M-H]-

583.42155

238.2

[M+NH4]+

602.46265

247.9

[M+K]+

623.39199

248.5

[M+H-H2O]+

567.42609

242.4

[M+HCOO]-

629.42703

229.4

[M+CH3COO]-

643.44268

255.4

[M+Na-2H]-

605.40350

228.0

[M]+

584.42828

239.4

[M]-

584.42938

239.4

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

Pm-toxin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe