PubChemLite - 1,3-bis(bromomethyl)-5-ethyl-5-phenylbarbituric acid bis(hexamethylenetetramine) (C26H38N10O3)

Structural Information

Molecular Formula

SMILES

CCC1(C(=O)N(C(=O)N(C1=O)C[N+]23CN4CN(C2)CN(C4)C3)C[N+]56CN7CN(C5)CN(C7)C6)C8=CC=CC=C8

InChI

InChI=1S/C26H38N10O3/c1-2-26(22-6-4-3-5-7-22)23(37)33(20-35-14-27-8-28(15-35)10-29(9-27)16-35)25(39)34(24(26)38)21-36-17-30-11-31(18-36)13-32(12-30)19-36/h3-7H,2,8-21H2,1H3/q+2

InChIKey

VLHWEBWRVDRGKV-UHFFFAOYSA-N

Compound name

5-ethyl-5-phenyl-1,3-bis(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)-1,3-diazinane-2,4,6-trione

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]+	539.32008	181.4
[M+Na]+	561.30202	174.6
[M-H]-	537.30552	166.2
[M+NH4]+	556.34662	184.2
[M+K]+	577.27596	161.7
[M+H-H2O]+	521.31006	159.2
[M+HCOO]-	583.31100	159.5
[M+CH3COO]-	597.32665	176.2
[M+Na-2H]-	559.28747	191.7
[M]+	538.31225	175.3
[M]-	538.31335	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.32008

181.4

[M+Na]+

561.30202

174.6

[M-H]-

537.30552

166.2

[M+NH4]+

556.34662

184.2

[M+K]+

577.27596

161.7

[M+H-H2O]+

521.31006

159.2

[M+HCOO]-

583.31100

159.5

[M+CH3COO]-

597.32665

176.2

[M+Na-2H]-

559.28747

191.7

[M]+

538.31225

175.3

[M]-

538.31335

175.3

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

1,3-bis(bromomethyl)-5-ethyl-5-phenylbarbituric acid bis(hexamethylenetetramine)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe