PubChemLite - Nsc665071 (C26H19NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC12C3C(C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=CC=CC=C6O

InChI

InChI=1S/C26H19NO5/c1-14(28)32-26-17-10-4-2-8-15(17)21(16-9-3-5-11-18(16)26)22-23(26)25(31)27(24(22)30)19-12-6-7-13-20(19)29/h2-13,21-23,29H,1H3

InChIKey

HRTYZVGCRUWRMX-UHFFFAOYSA-N

Compound name

[17-(2-hydroxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl] acetate

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]+	426.13358	195.1
[M+Na]+	448.11552	201.1
[M-H]-	424.11902	200.8
[M+NH4]+	443.16012	210.7
[M+K]+	464.08946	195.8
[M+H-H2O]+	408.12356	183.9
[M+HCOO]-	470.12450	203.7
[M+CH3COO]-	484.14015	202.9
[M+Na-2H]-	446.10097	198.2
[M]+	425.12575	198.6
[M]-	425.12685	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.13358

195.1

[M+Na]+

448.11552

201.1

[M-H]-

424.11902

200.8

[M+NH4]+

443.16012

210.7

[M+K]+

464.08946

195.8

[M+H-H2O]+

408.12356

183.9

[M+HCOO]-

470.12450

203.7

[M+CH3COO]-

484.14015

202.9

[M+Na-2H]-

446.10097

198.2

[M]+

425.12575

198.6

[M]-

425.12685

198.6

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

Nsc665071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe