Chelamine (C20H19NO6)

Structural Information

Molecular Formula

SMILES

CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5[C@H]([C@@H]4O)O)OCO6

InChI

InChI=1S/C20H19NO6/c1-21-6-12-9(2-3-13-20(12)27-8-24-13)16-17(21)10-4-14-15(26-7-25-14)5-11(10)18(22)19(16)23/h2-5,16-19,22-23H,6-8H2,1H3/t16-,17-,18-,19-/m1/s1

InChIKey

XELDZRKHHSSBOE-NCXUSEDFSA-N

Compound name

(1S,11R,12R,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaene-11,12-diol

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]+	370.128526	179.1
[M+Na]+	392.110468	187.9
[M-H]-	368.113974	186.1
[M+NH4]+	387.155073	192.0
[M+K]+	408.084408	187.1
[M+H-H2O]+	352.118510	174.3
[M+HCOO]-	414.119451	185.3
[M+CH3COO]-	428.135101	189.0
[M+Na-2H]-	390.095916	180.9
[M]+	369.12070142	181.8
[M]-	369.12179858	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.128526

179.1

[M+Na]+

392.110468

187.9

[M-H]-

368.113974

186.1

[M+NH4]+

387.155073

192.0

[M+K]+

408.084408

187.1

[M+H-H2O]+

352.118510

174.3

[M+HCOO]-

414.119451

185.3

[M+CH3COO]-

428.135101

189.0

[M+Na-2H]-

390.095916

180.9

[M]+

369.12070142

181.8

[M]-

369.12179858

181.8

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

Chelamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe