PubChemLite - Stn-nhch2ch2ch2n(ch3)2 (C30H34N6O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N=C1C(=O)NCCCN(C)C)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O

InChI

InChI=1S/C30H34N6O7/c1-14-19(15-9-11-18(41-4)28(42-5)25(15)37)20(31)24(35-22(14)30(40)33-12-7-13-36(2)3)17-10-8-16-23(34-17)27(39)21(32)29(43-6)26(16)38/h8-11,37H,7,12-13,31-32H2,1-6H3,(H,33,40)

InChIKey

RUKMSEXPFSJNJA-UHFFFAOYSA-N

Compound name

5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-N-[3-(dimethylamino)propyl]-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-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]+	591.25618	248.7
[M+Na]+	613.23812	254.4
[M-H]-	589.24162	256.8
[M+NH4]+	608.28272	248.6
[M+K]+	629.21206	252.7
[M+H-H2O]+	573.24616	235.8
[M+HCOO]-	635.24710	265.7
[M+CH3COO]-	649.26275	279.5
[M+Na-2H]-	611.22357	244.0
[M]+	590.24835	255.2
[M]-	590.24945	255.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.25618

248.7

[M+Na]+

613.23812

254.4

[M-H]-

589.24162

256.8

[M+NH4]+

608.28272

248.6

[M+K]+

629.21206

252.7

[M+H-H2O]+

573.24616

235.8

[M+HCOO]-

635.24710

265.7

[M+CH3COO]-

649.26275

279.5

[M+Na-2H]-

611.22357

244.0

[M]+

590.24835

255.2

[M]-

590.24945

255.2

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

Stn-nhch2ch2ch2n(ch3)2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe