PubChemLite - 10'-desmethoxystreptonigrin (C24H20N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H20N4O7/c1-9-14(10-5-4-6-13(34-2)20(10)29)15(25)19(28-17(9)24(32)33)12-8-7-11-18(27-12)22(31)16(26)23(35-3)21(11)30/h4-8,29H,25-26H2,1-3H3,(H,32,33)

InChIKey

ULSNCNUVHUNMCF-UHFFFAOYSA-N

Compound name

5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3-methoxyphenyl)-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]+	477.14048	216.6
[M+Na]+	499.12242	225.7
[M-H]-	475.12592	223.0
[M+NH4]+	494.16702	220.4
[M+K]+	515.09636	221.8
[M+H-H2O]+	459.13046	205.3
[M+HCOO]-	521.13140	231.9
[M+CH3COO]-	535.14705	246.1
[M+Na-2H]-	497.10787	213.9
[M]+	476.13265	219.4
[M]-	476.13375	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14048

216.6

[M+Na]+

499.12242

225.7

[M-H]-

475.12592

223.0

[M+NH4]+

494.16702

220.4

[M+K]+

515.09636

221.8

[M+H-H2O]+

459.13046

205.3

[M+HCOO]-

521.13140

231.9

[M+CH3COO]-

535.14705

246.1

[M+Na-2H]-

497.10787

213.9

[M]+

476.13265

219.4

[M]-

476.13375

219.4

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

10'-desmethoxystreptonigrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe