72749-80-5 (C28H21N4O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=CC3=[N+](C4=C(C=C(C(=C4)N)S(=O)(=O)O)N=C3C5=C2C(=CC=C5)S(=O)(=O)O)C6=CC=CC=C6

InChI

InChI=1S/C28H20N4O6S2/c29-20-14-23-21(16-26(20)40(36,37)38)31-28-19-12-7-13-25(39(33,34)35)27(19)22(30-17-8-3-1-4-9-17)15-24(28)32(23)18-10-5-2-6-11-18/h1-16H,(H4,29,30,33,34,35,36,37,38)/p+1

InChIKey

LQTUEOLUCPBLIS-UHFFFAOYSA-O

Compound name

9-amino-5-anilino-7-phenylbenzo[a]phenazin-7-ium-4,10-disulfonic 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]+	574.097576	225.1
[M+Na]+	596.079518	232.1
[M-H]-	572.083024	231.0
[M+NH4]+	591.124123	226.1
[M+K]+	612.053458	219.6
[M+H-H2O]+	556.087560	217.6
[M+HCOO]-	618.088501	229.8
[M+CH3COO]-	632.104151	243.6
[M+Na-2H]-	594.064966	240.0
[M]+	573.08975142	227.5
[M]-	573.09084858	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.097576

225.1

[M+Na]+

596.079518

232.1

[M-H]-

572.083024

231.0

[M+NH4]+

591.124123

226.1

[M+K]+

612.053458

219.6

[M+H-H2O]+

556.087560

217.6

[M+HCOO]-

618.088501

229.8

[M+CH3COO]-

632.104151

243.6

[M+Na-2H]-

594.064966

240.0

[M]+

573.08975142

227.5

[M]-

573.09084858

227.5

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

72749-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe