Pontamine sky blue 5b (acid form) (C34H28N6O16S4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O

InChI

InChI=1S/C34H28N6O16S4/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)

InChIKey

KIZIRROTJQVUGJ-UHFFFAOYSA-N

Compound name

5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-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]+	905.051706	285.4
[M+Na]+	927.033648	300.1
[M-H]-	903.037154	290.9
[M+NH4]+	922.078253	293.0
[M+K]+	943.007588	287.0
[M+H-H2O]+	887.041690	273.9
[M+HCOO]-	949.042631	293.4
[M+CH3COO]-	963.058281	295.5
[M+Na-2H]-	925.019096	310.5
[M]+	904.04388142	327.0
[M]-	904.04497858	327.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.051706

285.4

[M+Na]+

927.033648

300.1

[M-H]-

903.037154

290.9

[M+NH4]+

922.078253

293.0

[M+K]+

943.007588

287.0

[M+H-H2O]+

887.041690

273.9

[M+HCOO]-

949.042631

293.4

[M+CH3COO]-

963.058281

295.5

[M+Na-2H]-

925.019096

310.5

[M]+

904.04388142

327.0

[M]-

904.04497858

327.0

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

Pontamine sky blue 5b (acid form)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe