PubChemLite - Chembl62528 (C24H30N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=CC(=C1)N=C(N)N)C2=CC=C(O2)C3=C(C=C(C=C3)N=C(N)N)OC(C)C

InChI

InChI=1S/C24H30N6O3/c1-13(2)31-21-11-15(29-23(25)26)5-7-17(21)19-9-10-20(33-19)18-8-6-16(30-24(27)28)12-22(18)32-14(3)4/h5-14H,1-4H3,(H4,25,26,29)(H4,27,28,30)

InChIKey

VXMXHVCUCCVBJO-UHFFFAOYSA-N

Compound name

2-[4-[5-[4-(diaminomethylideneamino)-2-propan-2-yloxyphenyl]furan-2-yl]-3-propan-2-yloxyphenyl]guanidine

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]+	451.24523	216.2
[M+Na]+	473.22717	218.6
[M-H]-	449.23067	227.7
[M+NH4]+	468.27177	223.7
[M+K]+	489.20111	217.9
[M+H-H2O]+	433.23521	205.1
[M+HCOO]-	495.23615	241.4
[M+CH3COO]-	509.25180	255.1
[M+Na-2H]-	471.21262	211.4
[M]+	450.23740	215.4
[M]-	450.23850	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.24523

216.2

[M+Na]+

473.22717

218.6

[M-H]-

449.23067

227.7

[M+NH4]+

468.27177

223.7

[M+K]+

489.20111

217.9

[M+H-H2O]+

433.23521

205.1

[M+HCOO]-

495.23615

241.4

[M+CH3COO]-

509.25180

255.1

[M+Na-2H]-

471.21262

211.4

[M]+

450.23740

215.4

[M]-

450.23850

215.4

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

Chembl62528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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