PubChemLite - 81-33-4 (C24H10N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O

InChI

InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)

InChIKey

KJOLVZJFMDVPGB-UHFFFAOYSA-N

Compound name

7,18-diazaheptacyclo[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]+	391.07134	189.2
[M+Na]+	413.05328	199.2
[M-H]-	389.05678	190.5
[M+NH4]+	408.09788	202.1
[M+K]+	429.02722	191.0
[M+H-H2O]+	373.06132	176.5
[M+HCOO]-	435.06226	196.4
[M+CH3COO]-	449.07791	196.8
[M+Na-2H]-	411.03873	197.6
[M]+	390.06351	191.9
[M]-	390.06461	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.07134

189.2

[M+Na]+

413.05328

199.2

[M-H]-

389.05678

190.5

[M+NH4]+

408.09788

202.1

[M+K]+

429.02722

191.0

[M+H-H2O]+

373.06132

176.5

[M+HCOO]-

435.06226

196.4

[M+CH3COO]-

449.07791

196.8

[M+Na-2H]-

411.03873

197.6

[M]+

390.06351

191.9

[M]-

390.06461

191.9

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

81-33-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe