PubChemLite - Aminoacetate derivative (C26H21NO7)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C=C(C4=O)NC(=O)C)OC

InChI

InChI=1S/C26H21NO7/c1-11-6-15-22(20(7-11)33-4)19(30)9-16(24(15)31)21-12(2)8-14-18(29)10-17(27-13(3)28)25(32)23(14)26(21)34-5/h6-10H,1-5H3,(H,27,28)

InChIKey

NEIMDCVHTBPTJU-UHFFFAOYSA-N

Compound name

N-[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]acetamide

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]+	460.13908	205.4
[M+Na]+	482.12102	215.3
[M-H]-	458.12452	214.8
[M+NH4]+	477.16562	216.0
[M+K]+	498.09496	212.2
[M+H-H2O]+	442.12906	195.8
[M+HCOO]-	504.13000	223.3
[M+CH3COO]-	518.14565	245.5
[M+Na-2H]-	480.10647	204.0
[M]+	459.13125	212.4
[M]-	459.13235	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.13908

205.4

[M+Na]+

482.12102

215.3

[M-H]-

458.12452

214.8

[M+NH4]+

477.16562

216.0

[M+K]+

498.09496

212.2

[M+H-H2O]+

442.12906

195.8

[M+HCOO]-

504.13000

223.3

[M+CH3COO]-

518.14565

245.5

[M+Na-2H]-

480.10647

204.0

[M]+

459.13125

212.4

[M]-

459.13235

212.4

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

Aminoacetate derivative

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe