PubChemLite - Ksi0g7ws5a (C42H25N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=CC=CC6=C5C(=O)C7=C(C6=O)C(=CC=C7)NC(=O)C8=CC=CC=C8

InChI

InChI=1S/C42H25N3O6/c46-37-27-17-9-21-31(44-41(50)23-11-3-1-4-12-23)35(27)39(48)25-15-7-19-29(33(25)37)43-30-20-8-16-26-34(30)38(47)28-18-10-22-32(36(28)40(26)49)45-42(51)24-13-5-2-6-14-24/h1-22,43H,(H,44,50)(H,45,51)

InChIKey

INRJLKFJRQCGOR-UHFFFAOYSA-N

Compound name

N-[5-[(5-benzamido-9,10-dioxoanthracen-1-yl)amino]-9,10-dioxoanthracen-1-yl]benzamide

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]+	668.18158	250.9
[M+Na]+	690.16352	253.4
[M-H]-	666.16702	263.8
[M+NH4]+	685.20812	250.4
[M+K]+	706.13746	248.7
[M+H-H2O]+	650.17156	234.1
[M+HCOO]-	712.17250	263.5
[M+CH3COO]-	726.18815	253.7
[M+Na-2H]-	688.14897	253.0
[M]+	667.17375	248.9
[M]-	667.17485	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.18158

250.9

[M+Na]+

690.16352

253.4

[M-H]-

666.16702

263.8

[M+NH4]+

685.20812

250.4

[M+K]+

706.13746

248.7

[M+H-H2O]+

650.17156

234.1

[M+HCOO]-

712.17250

263.5

[M+CH3COO]-

726.18815

253.7

[M+Na-2H]-

688.14897

253.0

[M]+

667.17375

248.9

[M]-

667.17485

248.9

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

Ksi0g7ws5a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe