PubChemLite - Stn-nhnhconh2 (C26H25N7O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N=C1C(=O)NNC(=O)N)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/C26H25N7O8/c1-9-14(10-6-8-13(39-2)23(40-3)20(10)34)15(27)19(31-17(9)25(37)32-33-26(29)38)12-7-5-11-18(30-12)22(36)16(28)24(41-4)21(11)35/h5-8,34H,27-28H2,1-4H3,(H,32,37)(H3,29,33,38)

InChIKey

BPUGZSLPYRPDAN-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-carbonyl]amino]urea

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]+	564.18373	232.6
[M+Na]+	586.16567	238.7
[M-H]-	562.16917	228.6
[M+NH4]+	581.21027	234.9
[M+K]+	602.13961	230.3
[M+H-H2O]+	546.17371	215.9
[M+HCOO]-	608.17465	236.6
[M+CH3COO]-	622.19030	273.2
[M+Na-2H]-	584.15112	257.3
[M]+	563.17590	258.9
[M]-	563.17700	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.18373

232.6

[M+Na]+

586.16567

238.7

[M-H]-

562.16917

228.6

[M+NH4]+

581.21027

234.9

[M+K]+

602.13961

230.3

[M+H-H2O]+

546.17371

215.9

[M+HCOO]-

608.17465

236.6

[M+CH3COO]-

622.19030

273.2

[M+Na-2H]-

584.15112

257.3

[M]+

563.17590

258.9

[M]-

563.17700

258.9

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

Stn-nhnhconh2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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