PubChemLite - Ns00117838 (C22H27ClN6O5)

Structural Information

Molecular Formula

SMILES

CC1(C(C(C2=CC(=C(C=C2O1)O)N)N(CC3=NN(N=N3)C)C4=CC=C(C=C4)Cl)O)C(OC)OC

InChI

InChI=1S/C22H27ClN6O5/c1-22(21(32-3)33-4)20(31)19(14-9-15(24)16(30)10-17(14)34-22)29(11-18-25-27-28(2)26-18)13-7-5-12(23)6-8-13/h5-10,19-21,30-31H,11,24H2,1-4H3

InChIKey

YYXSRZUODWOTLW-UHFFFAOYSA-N

Compound name

6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromene-3,7-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]+	491.18044	213.7
[M+Na]+	513.16238	221.2
[M-H]-	489.16588	219.2
[M+NH4]+	508.20698	218.4
[M+K]+	529.13632	218.3
[M+H-H2O]+	473.17042	203.2
[M+HCOO]-	535.17136	222.1
[M+CH3COO]-	549.18701	242.8
[M+Na-2H]-	511.14783	213.1
[M]+	490.17261	219.6
[M]-	490.17371	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.18044

213.7

[M+Na]+

513.16238

221.2

[M-H]-

489.16588

219.2

[M+NH4]+

508.20698

218.4

[M+K]+

529.13632

218.3

[M+H-H2O]+

473.17042

203.2

[M+HCOO]-

535.17136

222.1

[M+CH3COO]-

549.18701

242.8

[M+Na-2H]-

511.14783

213.1

[M]+

490.17261

219.6

[M]-

490.17371

219.6

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

Ns00117838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe