PubChemLite - 70970-55-7 (C26H31N6O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC[N+]3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C26H30N6O6/c1-29-23-21(25(34)30(2)26(29)35)32(16-27-23)11-7-6-10-31-12-8-18(9-13-31)28-24(33)17-14-19(36-3)22(38-5)20(15-17)37-4/h8-9,12-16H,6-7,10-11H2,1-5H3/p+1

InChIKey

BEXTVLHXGJOZTO-UHFFFAOYSA-O

Compound name

N-[1-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]pyridin-1-ium-4-yl]-3,4,5-trimethoxybenzamide

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]+	524.23778	231.4
[M+Na]+	546.21972	240.8
[M-H]-	522.22322	237.9
[M+NH4]+	541.26432	232.8
[M+K]+	562.19366	229.7
[M+H-H2O]+	506.22776	220.8
[M+HCOO]-	568.22870	248.1
[M+CH3COO]-	582.24435	243.6
[M+Na-2H]-	544.20517	233.1
[M]+	523.22995	241.3
[M]-	523.23105	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.23778

231.4

[M+Na]+

546.21972

240.8

[M-H]-

522.22322

237.9

[M+NH4]+

541.26432

232.8

[M+K]+

562.19366

229.7

[M+H-H2O]+

506.22776

220.8

[M+HCOO]-

568.22870

248.1

[M+CH3COO]-

582.24435

243.6

[M+Na-2H]-

544.20517

233.1

[M]+

523.22995

241.3

[M]-

523.23105

241.3

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

70970-55-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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