PubChemLite - Nsc689404 (C25H22N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2O)O)C=C1C(=O)NCCCNC(=O)C3=CC4=C(C=C3)C(=C(C=C4)O)O

InChI

InChI=1S/C25H22N2O6/c28-20-8-4-14-12-16(2-6-18(14)22(20)30)24(32)26-10-1-11-27-25(33)17-3-7-19-15(13-17)5-9-21(29)23(19)31/h2-9,12-13,28-31H,1,10-11H2,(H,26,32)(H,27,33)

InChIKey

BQROATPHCLGYEJ-UHFFFAOYSA-N

Compound name

N-[3-[(5,6-dihydroxynaphthalene-2-carbonyl)amino]propyl]-5,6-dihydroxynaphthalene-2-carboxamide

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]+	447.15508	202.3
[M+Na]+	469.13702	207.9
[M-H]-	445.14052	206.0
[M+NH4]+	464.18162	209.7
[M+K]+	485.11096	203.1
[M+H-H2O]+	429.14506	193.1
[M+HCOO]-	491.14600	218.6
[M+CH3COO]-	505.16165	231.9
[M+Na-2H]-	467.12247	205.4
[M]+	446.14725	203.6
[M]-	446.14835	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15508

202.3

[M+Na]+

469.13702

207.9

[M-H]-

445.14052

206.0

[M+NH4]+

464.18162

209.7

[M+K]+

485.11096

203.1

[M+H-H2O]+

429.14506

193.1

[M+HCOO]-

491.14600

218.6

[M+CH3COO]-

505.16165

231.9

[M+Na-2H]-

467.12247

205.4

[M]+

446.14725

203.6

[M]-

446.14835

203.6

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

Nsc689404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe