PubChemLite - Streptonigrin carboxamidoacetic acid (C27H25N5O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N=C1C(=O)NCC(=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/C27H25N5O9/c1-10-16(11-6-8-14(39-2)25(40-3)22(11)35)17(28)21(32-19(10)27(38)30-9-15(33)34)13-7-5-12-20(31-13)24(37)18(29)26(41-4)23(12)36/h5-8,35H,9,28-29H2,1-4H3,(H,30,38)(H,33,34)

InChIKey

PRAPDJNJJHWWGV-UHFFFAOYSA-N

Compound name

2-[[5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpyridine-2-carbonyl]amino]acetic 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]+	564.17248	235.4
[M+Na]+	586.15442	241.8
[M-H]-	562.15792	241.5
[M+NH4]+	581.19902	235.0
[M+K]+	602.12836	240.5
[M+H-H2O]+	546.16246	223.4
[M+HCOO]-	608.16340	249.9
[M+CH3COO]-	622.17905	266.8
[M+Na-2H]-	584.13987	252.0
[M]+	563.16465	240.2
[M]-	563.16575	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.17248

235.4

[M+Na]+

586.15442

241.8

[M-H]-

562.15792

241.5

[M+NH4]+

581.19902

235.0

[M+K]+

602.12836

240.5

[M+H-H2O]+

546.16246

223.4

[M+HCOO]-

608.16340

249.9

[M+CH3COO]-

622.17905

266.8

[M+Na-2H]-

584.13987

252.0

[M]+

563.16465

240.2

[M]-

563.16575

240.2

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

Streptonigrin carboxamidoacetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe