PubChemLite - Caledon red 4b (C44H24N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C(=O)NC4=C5C(=C(C=C4)NC(=O)C6=C(C7=C(C=C6)C(=O)C8=CC=CC=C8C7=O)N)C(=O)C9=CC=CC=C9C5=O)N

InChI

InChI=1S/C44H24N4O8/c45-35-27(15-13-25-31(35)39(51)21-9-3-1-7-19(21)37(25)49)43(55)47-29-17-18-30(34-33(29)41(53)23-11-5-6-12-24(23)42(34)54)48-44(56)28-16-14-26-32(36(28)46)40(52)22-10-4-2-8-20(22)38(26)50/h1-18H,45-46H2,(H,47,55)(H,48,56)

InChIKey

NXJYCYCMVZPFCC-UHFFFAOYSA-N

Compound name

1-amino-N-[4-[(1-amino-9,10-dioxoanthracene-2-carbonyl)amino]-9,10-dioxoanthracen-1-yl]-9,10-dioxoanthracene-2-carboxamide

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]+	737.16668	261.3
[M+Na]+	759.14862	265.4
[M+NH4]+	754.19322	264.9
[M+K]+	775.12256	267.6
[M-H]-	735.15212	260.8
[M+Na-2H]-	757.13407	281.3
[M]+	736.15885	263.4
[M]-	736.15995	263.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.16668

261.3

[M+Na]+

759.14862

265.4

[M+NH4]+

754.19322

264.9

[M+K]+

775.12256

267.6

[M-H]-

735.15212

260.8

[M+Na-2H]-

757.13407

281.3

[M]+

736.15885

263.4

[M]-

736.15995

263.4

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

Caledon red 4b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe