Islanditoxin (C24H31Cl2N5O7)

Structural Information

Molecular Formula

SMILES

CCC1C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)NC(CC(=O)N1)C3=CC=CC=C3)Cl)Cl)CO)CO

InChI

InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)29-16(10-32)22(36)30-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-15(8-18(34)27-14)12-6-4-3-5-7-12/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,35)(H,30,36)

InChIKey

AIUAVRQIJPKJTG-UHFFFAOYSA-N

Compound name

17,18-dichloro-9-ethyl-3,6-bis(hydroxymethyl)-13-phenyl-1,4,7,10,14-pentazabicyclo[14.3.0]nonadecane-2,5,8,11,15-pentone

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]+	572.167306	231.3
[M+Na]+	594.149248	236.2
[M-H]-	570.152754	224.4
[M+NH4]+	589.193853	226.5
[M+K]+	610.123188	228.3
[M+H-H2O]+	554.157290	227.1
[M+HCOO]-	616.158231	219.9
[M+CH3COO]-	630.173881	234.9
[M+Na-2H]-	592.134696	219.0
[M]+	571.15948142	221.3
[M]-	571.16057858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.167306

231.3

[M+Na]+

594.149248

236.2

[M-H]-

570.152754

224.4

[M+NH4]+

589.193853

226.5

[M+K]+

610.123188

228.3

[M+H-H2O]+

554.157290

227.1

[M+HCOO]-

616.158231

219.9

[M+CH3COO]-

630.173881

234.9

[M+Na-2H]-

592.134696

219.0

[M]+

571.15948142

221.3

[M]-

571.16057858

221.3

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

Islanditoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe