PubChemLite - Of 4949i (C23H26N4O8)

Structural Information

Molecular Formula

SMILES

COC1=C2C=C(CC(C(=O)NC(C(=O)NC(CC3=CC=C(O2)C=C3)C(=O)O)C(C(=O)N)O)N)C=C1

InChI

InChI=1S/C23H26N4O8/c1-34-16-7-4-12-8-14(24)21(30)27-18(19(28)20(25)29)22(31)26-15(23(32)33)9-11-2-5-13(6-3-11)35-17(16)10-12/h2-7,10,14-15,18-19,28H,8-9,24H2,1H3,(H2,25,29)(H,26,31)(H,27,30)(H,32,33)

InChIKey

FFAXPFYNRPOALX-UHFFFAOYSA-N

Compound name

9-amino-12-(2-amino-1-hydroxy-2-oxoethyl)-4-methoxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-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]+	487.18233	228.7
[M+Na]+	509.16427	231.3
[M-H]-	485.16777	220.1
[M+NH4]+	504.20887	227.4
[M+K]+	525.13821	218.6
[M+H-H2O]+	469.17231	227.1
[M+HCOO]-	531.17325	229.5
[M+CH3COO]-	545.18890	233.4
[M+Na-2H]-	507.14972	234.4
[M]+	486.17450	241.5
[M]-	486.17560	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.18233

228.7

[M+Na]+

509.16427

231.3

[M-H]-

485.16777

220.1

[M+NH4]+

504.20887

227.4

[M+K]+

525.13821

218.6

[M+H-H2O]+

469.17231

227.1

[M+HCOO]-

531.17325

229.5

[M+CH3COO]-

545.18890

233.4

[M+Na-2H]-

507.14972

234.4

[M]+

486.17450

241.5

[M]-

486.17560

241.5

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

Of 4949i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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