PubChemLite - Nsc76919 (C25H26N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N=C1C(=O)O)C2CCC3=C(N2)C(=O)C(=C(C3=O)OC)N)N)C4=C(C(=C(C=C4)OC)OC)O

InChI

InChI=1S/C25H26N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h6,8,12,28,30H,5,7,26-27H2,1-4H3,(H,33,34)

InChIKey

SQYHNFNEPRVUKC-UHFFFAOYSA-N

Compound name

5-amino-6-(7-amino-6-methoxy-5,8-dioxo-1,2,3,4-tetrahydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylic acid

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]+	511.18233	224.5
[M+Na]+	533.16427	231.3
[M-H]-	509.16777	228.9
[M+NH4]+	528.20887	226.2
[M+K]+	549.13821	228.1
[M+H-H2O]+	493.17231	213.7
[M+HCOO]-	555.17325	235.3
[M+CH3COO]-	569.18890	252.3
[M+Na-2H]-	531.14972	218.9
[M]+	510.17450	225.2
[M]-	510.17560	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.18233

224.5

[M+Na]+

533.16427

231.3

[M-H]-

509.16777

228.9

[M+NH4]+

528.20887

226.2

[M+K]+

549.13821

228.1

[M+H-H2O]+

493.17231

213.7

[M+HCOO]-

555.17325

235.3

[M+CH3COO]-

569.18890

252.3

[M+Na-2H]-

531.14972

218.9

[M]+

510.17450

225.2

[M]-

510.17560

225.2

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

Nsc76919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe