PubChemLite - 19581-16-9 (C23H35ClN8O2)

Structural Information

Molecular Formula

SMILES

CCN(CCCCCCNC1=NC(=NC(=C1N=NC2=CC=C(C=C2)C(=O)OCC)N)N)CCCl

InChI

InChI=1S/C23H35ClN8O2/c1-3-32(16-13-24)15-8-6-5-7-14-27-21-19(20(25)28-23(26)29-21)31-30-18-11-9-17(10-12-18)22(33)34-4-2/h9-12H,3-8,13-16H2,1-2H3,(H5,25,26,27,28,29)

InChIKey

KZRIUHPKGZUXQB-UHFFFAOYSA-N

Compound name

ethyl 4-[[2,4-diamino-6-[6-[2-chloroethyl(ethyl)amino]hexylamino]pyrimidin-5-yl]diazenyl]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]+	491.26442	222.2
[M+Na]+	513.24636	225.0
[M-H]-	489.24986	228.4
[M+NH4]+	508.29096	227.5
[M+K]+	529.22030	221.0
[M+H-H2O]+	473.25440	209.7
[M+HCOO]-	535.25534	244.3
[M+CH3COO]-	549.27099	261.9
[M+Na-2H]-	511.23181	222.7
[M]+	490.25659	228.5
[M]-	490.25769	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.26442

222.2

[M+Na]+

513.24636

225.0

[M-H]-

489.24986

228.4

[M+NH4]+

508.29096

227.5

[M+K]+

529.22030

221.0

[M+H-H2O]+

473.25440

209.7

[M+HCOO]-

535.25534

244.3

[M+CH3COO]-

549.27099

261.9

[M+Na-2H]-

511.23181

222.7

[M]+

490.25659

228.5

[M]-

490.25769

228.5

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

19581-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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