PubChemLite - 1-[[3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxymethyl]phenyl]phenyl]methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (C24H32N10O2)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1OCC2=CC(=CC=C2)C3=CC=CC(=C3)CON4C(=NC(=NC4(C)C)N)N)N)N)C

InChI

InChI=1S/C24H32N10O2/c1-23(2)31-19(25)29-21(27)33(23)35-13-15-7-5-9-17(11-15)18-10-6-8-16(12-18)14-36-34-22(28)30-20(26)32-24(34,3)4/h5-12H,13-14H2,1-4H3,(H4,25,27,29,31)(H4,26,28,30,32)

InChIKey

NSSZAXDFDJSPOX-UHFFFAOYSA-N

Compound name

1-[[3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxymethyl]phenyl]phenyl]methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

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]+	493.27825	222.6
[M+Na]+	515.26019	231.2
[M-H]-	491.26369	227.6
[M+NH4]+	510.30479	224.0
[M+K]+	531.23413	224.1
[M+H-H2O]+	475.26823	209.1
[M+HCOO]-	537.26917	237.0
[M+CH3COO]-	551.28482	227.9
[M+Na-2H]-	513.24564	225.3
[M]+	492.27042	220.9
[M]-	492.27152	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.27825

222.6

[M+Na]+

515.26019

231.2

[M-H]-

491.26369

227.6

[M+NH4]+

510.30479

224.0

[M+K]+

531.23413

224.1

[M+H-H2O]+

475.26823

209.1

[M+HCOO]-

537.26917

237.0

[M+CH3COO]-

551.28482

227.9

[M+Na-2H]-

513.24564

225.3

[M]+

492.27042

220.9

[M]-

492.27152

220.9

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

1-[[3-[3-[(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)oxymethyl]phenyl]phenyl]methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe