70654-96-5 (C25H11NO5)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)OC7=O)C1=O

InChI

InChI=1S/C25H11NO5/c1-26-22(27)14-6-2-10-12-4-8-16-21-17(25(30)31-24(16)29)9-5-13(19(12)21)11-3-7-15(23(26)28)20(14)18(10)11/h2-9H,1H3

InChIKey

CKXUJYSENMCNSX-UHFFFAOYSA-N

Compound name

18-methyl-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

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]+	406.070996	193.1
[M+Na]+	428.052938	204.1
[M-H]-	404.056444	199.1
[M+NH4]+	423.097543	206.9
[M+K]+	444.026878	199.4
[M+H-H2O]+	388.060980	179.6
[M+HCOO]-	450.061921	203.1
[M+CH3COO]-	464.077571	202.3
[M+Na-2H]-	426.038386	201.0
[M]+	405.06317142	200.7
[M]-	405.06426858	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.070996

193.1

[M+Na]+

428.052938

204.1

[M-H]-

404.056444

199.1

[M+NH4]+

423.097543

206.9

[M+K]+

444.026878

199.4

[M+H-H2O]+

388.060980

179.6

[M+HCOO]-

450.061921

203.1

[M+CH3COO]-

464.077571

202.3

[M+Na-2H]-

426.038386

201.0

[M]+

405.06317142

200.7

[M]-

405.06426858

200.7

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

70654-96-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe