PubChemLite - Calcichrome (C30H20N4O22S6)

Structural Information

Molecular Formula

SMILES

C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)O)O)O)O)S(=O)(=O)O

InChI

InChI=1S/C30H20N4O22S6/c35-20-9-16(59(45,46)47)2-11-1-14(57(39,40)41)7-18(24(11)20)31-33-27-22(61(51,52)53)5-12-3-15(58(42,43)44)8-19(25(12)29(27)37)32-34-28-23(62(54,55)56)6-13-4-17(60(48,49)50)10-21(36)26(13)30(28)38/h1-10,35-38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

InChIKey

GXXWRHRRUAJSPK-UHFFFAOYSA-N

Compound name

5-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-4-hydroxy-3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]naphthalene-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]+	980.89662	268.1
[M+Na]+	1002.8786	282.8
[M-H]-	978.88206	274.7
[M+NH4]+	997.92316	275.7
[M+K]+	1018.8525	269.1
[M+H-H2O]+	962.88660	261.6
[M+HCOO]-	1024.8875	276.5
[M+CH3COO]-	1038.9032	278.9
[M+Na-2H]-	1000.8640	288.2
[M]+	979.88879	303.1
[M]-	979.88989	303.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

980.89662

268.1

[M+Na]+

1002.8786

282.8

[M-H]-

978.88206

274.7

[M+NH4]+

997.92316

275.7

[M+K]+

1018.8525

269.1

[M+H-H2O]+

962.88660

261.6

[M+HCOO]-

1024.8875

276.5

[M+CH3COO]-

1038.9032

278.9

[M+Na-2H]-

1000.8640

288.2

[M]+

979.88879

303.1

[M]-

979.88989

303.1

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

Calcichrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe