PubChemLite - Einecs 276-361-5 (C45H22N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=C4C5=C(C=CC(=C35)C2=O)C6=C(N4)C7=C(C=C6)C(=O)C8=C(C7=O)C=CC=C8NC9=CC=CC1=C9C(=O)C2=CC=CC=C2C1=O

InChI

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

InChIKey

WNMWNEGWYZNORK-UHFFFAOYSA-N

Compound name

8-[(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(12),8,10,17,19,21,23,25,28(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 276-361-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe