PubChemLite - Streptonigrin (C25H22N4O8)

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(=C(C=C4)OC)OC)O

InChI

InChI=1S/C25H22N4O8/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/h5-8,30H,26-27H2,1-4H3,(H,33,34)

InChIKey

PVYJZLYGTZKPJE-UHFFFAOYSA-N

Compound name

5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-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]+	507.15105	223.8
[M+Na]+	529.13299	232.7
[M-H]-	505.13649	230.3
[M+NH4]+	524.17759	226.4
[M+K]+	545.10693	229.9
[M+H-H2O]+	489.14103	212.2
[M+HCOO]-	551.14197	238.7
[M+CH3COO]-	565.15762	253.0
[M+Na-2H]-	527.11844	220.2
[M]+	506.14322	228.7
[M]-	506.14432	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15105

223.8

[M+Na]+

529.13299

232.7

[M-H]-

505.13649

230.3

[M+NH4]+

524.17759

226.4

[M+K]+

545.10693

229.9

[M+H-H2O]+

489.14103

212.2

[M+HCOO]-

551.14197

238.7

[M+CH3COO]-

565.15762

253.0

[M+Na-2H]-

527.11844

220.2

[M]+

506.14322

228.7

[M]-

506.14432

228.7

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

Streptonigrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe