PubChemLite - Ra 642 (C24H44N8O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=NC(=NC2=C1N=C(N=C2N(CC)CC)N(CCO)CCOC)N(CCO)CCOC

InChI

InChI=1S/C24H44N8O4/c1-7-29(8-2)21-19-20(26-23(27-21)31(11-15-33)13-17-35-5)22(30(9-3)10-4)28-24(25-19)32(12-16-34)14-18-36-6/h33-34H,7-18H2,1-6H3

InChIKey

ROFXYKJBKWRUBS-UHFFFAOYSA-N

Compound name

2-[[4,8-bis(diethylamino)-2-[2-hydroxyethyl(2-methoxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-methoxyethyl)amino]ethanol

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]+	509.35582	227.3
[M+Na]+	531.33776	228.6
[M-H]-	507.34126	228.3
[M+NH4]+	526.38236	229.8
[M+K]+	547.31170	228.6
[M+H-H2O]+	491.34580	214.6
[M+HCOO]-	553.34674	245.2
[M+CH3COO]-	567.36239	265.1
[M+Na-2H]-	529.32321	228.1
[M]+	508.34799	238.6
[M]-	508.34909	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.35582

227.3

[M+Na]+

531.33776

228.6

[M-H]-

507.34126

228.3

[M+NH4]+

526.38236

229.8

[M+K]+

547.31170

228.6

[M+H-H2O]+

491.34580

214.6

[M+HCOO]-

553.34674

245.2

[M+CH3COO]-

567.36239

265.1

[M+Na-2H]-

529.32321

228.1

[M]+

508.34799

238.6

[M]-

508.34909

238.6

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

Ra 642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe