PubChemLite - 84295-09-0 (C21H26N7O6P)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)N(C(=O)N1)CCNP(=O)(NCCN2C(=O)C=C(NC2=O)C)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H26N7O6P/c1-14-12-17(29)27(20(32)24-14)10-8-22-35(34,26-19(31)16-6-4-3-5-7-16)23-9-11-28-18(30)13-15(2)25-21(28)33/h3-7,12-13H,8-11H2,1-2H3,(H,24,32)(H,25,33)(H3,22,23,26,31,34)

InChIKey

YACHBKDLIUGXQQ-UHFFFAOYSA-N

Compound name

N-bis[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethylamino]phosphorylbenzamide

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]+	504.17548	216.2
[M+Na]+	526.15742	221.1
[M-H]-	502.16092	218.1
[M+NH4]+	521.20202	214.9
[M+K]+	542.13136	215.7
[M+H-H2O]+	486.16546	201.6
[M+HCOO]-	548.16640	237.7
[M+CH3COO]-	562.18205	245.6
[M+Na-2H]-	524.14287	217.0
[M]+	503.16765	216.3
[M]-	503.16875	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.17548

216.2

[M+Na]+

526.15742

221.1

[M-H]-

502.16092

218.1

[M+NH4]+

521.20202

214.9

[M+K]+

542.13136

215.7

[M+H-H2O]+

486.16546

201.6

[M+HCOO]-

548.16640

237.7

[M+CH3COO]-

562.18205

245.6

[M+Na-2H]-

524.14287

217.0

[M]+

503.16765

216.3

[M]-

503.16875

216.3

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

84295-09-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe