PubChemLite - Methyl streptonigrin (C26H24N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N=C1C(=O)OC)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/C26H24N4O8/c1-10-15(11-7-9-14(35-2)24(36-3)21(11)31)16(27)20(30-18(10)26(34)38-5)13-8-6-12-19(29-13)23(33)17(28)25(37-4)22(12)32/h6-9,31H,27-28H2,1-5H3

InChIKey

HKZHTIOXLTVSKR-UHFFFAOYSA-N

Compound name

methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carboxylate

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]+	521.16668	227.9
[M+Na]+	543.14862	241.0
[M+NH4]+	538.19322	229.7
[M+K]+	559.12256	237.0
[M-H]-	519.15212	231.6
[M+Na-2H]-	541.13407	230.7
[M]+	520.15885	230.4
[M]-	520.15995	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.16668

227.9

[M+Na]+

543.14862

241.0

[M+NH4]+

538.19322

229.7

[M+K]+

559.12256

237.0

[M-H]-

519.15212

231.6

[M+Na-2H]-

541.13407

230.7

[M]+

520.15885

230.4

[M]-

520.15995

230.4

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

Methyl streptonigrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe