PubChemLite - 85826-20-6 (C26H31N5O7)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC)OC3=CC=C(C=C3)C(=O)OCCN(C)C

InChI

InChI=1S/C26H31N5O7/c1-30(2)14-16-35-22(32)18-6-10-20(11-7-18)37-25-27-24(34-5)28-26(29-25)38-21-12-8-19(9-13-21)23(33)36-17-15-31(3)4/h6-13H,14-17H2,1-5H3

InChIKey

YALULGVZZUWNMP-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethyl 4-[[4-[4-[2-(dimethylamino)ethoxycarbonyl]phenoxy]-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate

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]+	526.22963	223.7
[M+Na]+	548.21157	226.5
[M-H]-	524.21507	231.6
[M+NH4]+	543.25617	224.8
[M+K]+	564.18551	226.7
[M+H-H2O]+	508.21961	209.3
[M+HCOO]-	570.22055	243.5
[M+CH3COO]-	584.23620	255.9
[M+Na-2H]-	546.19702	224.1
[M]+	525.22180	234.8
[M]-	525.22290	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.22963

223.7

[M+Na]+

548.21157

226.5

[M-H]-

524.21507

231.6

[M+NH4]+

543.25617

224.8

[M+K]+

564.18551

226.7

[M+H-H2O]+

508.21961

209.3

[M+HCOO]-

570.22055

243.5

[M+CH3COO]-

584.23620

255.9

[M+Na-2H]-

546.19702

224.1

[M]+

525.22180

234.8

[M]-

525.22290

234.8

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

85826-20-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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