PubChemLite - Einecs 224-519-9 (C45H22N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC5=C(C=C4)C6=CC=C7C8=C(C=CC(=C68)C5=O)C9=C(N7)C1=C(C=C9)C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C45H22N2O5/c48-41-26-6-1-3-8-28(26)44(51)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(50)33(22)20-21)25-15-17-32-39(40(25)47-35)45(52)29-9-4-2-7-27(29)42(32)49/h1-20,46-47H

InChIKey

JACFBUVEFBYGAX-UHFFFAOYSA-N

Compound name

24-[(9,10-dioxoanthracen-1-yl)amino]-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1(31),2(15),3,5(14),7,9,11,17,19,21(26),22,24,28(32),29-tetradecaene-6,13,27-trione

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]+	671.16018	245.1
[M+Na]+	693.14212	250.3
[M-H]-	669.14562	252.6
[M+NH4]+	688.18672	247.2
[M+K]+	709.11606	243.4
[M+H-H2O]+	653.15016	222.7
[M+HCOO]-	715.15110	248.0
[M+CH3COO]-	729.16675	246.5
[M+Na-2H]-	691.12757	250.1
[M]+	670.15235	245.6
[M]-	670.15345	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.16018

245.1

[M+Na]+

693.14212

250.3

[M-H]-

669.14562

252.6

[M+NH4]+

688.18672

247.2

[M+K]+

709.11606

243.4

[M+H-H2O]+

653.15016

222.7

[M+HCOO]-

715.15110

248.0

[M+CH3COO]-

729.16675

246.5

[M+Na-2H]-

691.12757

250.1

[M]+

670.15235

245.6

[M]-

670.15345

245.6

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

Einecs 224-519-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe