2611-80-5 (C23H16N2O8S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C23H16N2O8S2/c1-25-18-9-8-17(24-16-7-6-12(34(28,29)30)10-19(16)35(31,32)33)22-21(18)15(11-20(25)26)13-4-2-3-5-14(13)23(22)27/h2-11,24H,1H3,(H,28,29,30)(H,31,32,33)

InChIKey

CJIMOZJGGNVXAM-UHFFFAOYSA-N

Compound name

4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzene-1,3-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]+	513.042076	213.6
[M+Na]+	535.024018	221.6
[M-H]-	511.027524	217.2
[M+NH4]+	530.068623	219.8
[M+K]+	550.997958	216.6
[M+H-H2O]+	495.032060	205.7
[M+HCOO]-	557.033001	217.6
[M+CH3COO]-	571.048651	239.9
[M+Na-2H]-	533.009466	223.6
[M]+	512.03425142	221.0
[M]-	512.03534858	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.042076

213.6

[M+Na]+

535.024018

221.6

[M-H]-

511.027524

217.2

[M+NH4]+

530.068623

219.8

[M+K]+

550.997958

216.6

[M+H-H2O]+

495.032060

205.7

[M+HCOO]-

557.033001

217.6

[M+CH3COO]-

571.048651

239.9

[M+Na-2H]-

533.009466

223.6

[M]+

512.03425142

221.0

[M]-

512.03534858

221.0

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

2611-80-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe