PubChemLite - Einecs 250-583-2 (C41H28N4O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)CC5=CC=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C41H28N4O10S2/c42-36-30(56(50,51)52)18-28(32-34(36)40(48)26-7-3-1-5-24(26)38(32)46)44-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)45-29-19-31(57(53,54)55)37(43)35-33(29)39(47)25-6-2-4-8-27(25)41(35)49/h1-16,18-19,44-45H,17,42-43H2,(H,50,51,52)(H,53,54,55)

InChIKey

FXFJDZPYMDXPPM-UHFFFAOYSA-N

Compound name

1-amino-4-[4-[[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]methyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid

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]+	801.13198	273.5
[M+Na]+	823.11392	286.9
[M-H]-	799.11742	276.3
[M+NH4]+	818.15852	280.1
[M+K]+	839.08786	275.6
[M+H-H2O]+	783.12196	259.1
[M+HCOO]-	845.12290	281.0
[M+CH3COO]-	859.13855	283.7
[M+Na-2H]-	821.09937	297.3
[M]+	800.12415	314.0
[M]-	800.12525	314.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.13198

273.5

[M+Na]+

823.11392

286.9

[M-H]-

799.11742

276.3

[M+NH4]+

818.15852

280.1

[M+K]+

839.08786

275.6

[M+H-H2O]+

783.12196

259.1

[M+HCOO]-

845.12290

281.0

[M+CH3COO]-

859.13855

283.7

[M+Na-2H]-

821.09937

297.3

[M]+

800.12415

314.0

[M]-

800.12525

314.0

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

Einecs 250-583-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe