PubChemLite - 6370-93-0 (C16H14N2O16S4)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(C(=C1S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=C(C=C3NCS(=O)(=O)O)S(=O)(=O)O)O)NCS(=O)(=O)O

InChI

InChI=1S/C16H14N2O16S4/c19-13-7(37(29,30)31)1-5(17-3-35(23,24)25)9-11(13)16(22)10-6(18-4-36(26,27)28)2-8(38(32,33)34)14(20)12(10)15(9)21/h1-2,17-20H,3-4H2,(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)

InChIKey

OJLSSPVEXKDPHS-UHFFFAOYSA-N

Compound name

1,5-dihydroxy-9,10-dioxo-4,8-bis(sulfomethylamino)anthracene-2,6-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]+	618.92988	207.8
[M+Na]+	640.91182	218.3
[M-H]-	616.91532	208.3
[M+NH4]+	635.95642	212.4
[M+K]+	656.88576	207.5
[M+H-H2O]+	600.91986	199.4
[M+HCOO]-	662.92080	214.8
[M+CH3COO]-	676.93645	248.5
[M+Na-2H]-	638.89727	226.6
[M]+	617.92205	229.6
[M]-	617.92315	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.92988

207.8

[M+Na]+

640.91182

218.3

[M-H]-

616.91532

208.3

[M+NH4]+

635.95642

212.4

[M+K]+

656.88576

207.5

[M+H-H2O]+

600.91986

199.4

[M+HCOO]-

662.92080

214.8

[M+CH3COO]-

676.93645

248.5

[M+Na-2H]-

638.89727

226.6

[M]+

617.92205

229.6

[M]-

617.92315

229.6

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

6370-93-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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