PubChemLite - 7-[(5-hydroxy-7-sulfo-2-naphthyl)carbamoylamino]naphthalene-1,3-disulfonic acid (C21H16N2O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O

InChI

InChI=1S/C21H16N2O11S3/c24-19-9-15(35(26,27)28)7-12-5-13(3-4-17(12)19)22-21(25)23-14-2-1-11-6-16(36(29,30)31)10-20(18(11)8-14)37(32,33)34/h1-10,24H,(H2,22,23,25)(H,26,27,28)(H,29,30,31)(H,32,33,34)

InChIKey

QEOPOAUDRKHFNP-UHFFFAOYSA-N

Compound name

7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-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]+	568.99892	216.1
[M+Na]+	590.98086	219.1
[M-H]-	566.98436	215.7
[M+NH4]+	586.02546	217.1
[M+K]+	606.95480	214.2
[M+H-H2O]+	550.98890	209.1
[M+HCOO]-	612.98984	215.8
[M+CH3COO]-	627.00549	241.4
[M+Na-2H]-	588.96631	230.9
[M]+	567.99109	220.4
[M]-	567.99219	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.99892

216.1

[M+Na]+

590.98086

219.1

[M-H]-

566.98436

215.7

[M+NH4]+

586.02546

217.1

[M+K]+

606.95480

214.2

[M+H-H2O]+

550.98890

209.1

[M+HCOO]-

612.98984

215.8

[M+CH3COO]-

627.00549

241.4

[M+Na-2H]-

588.96631

230.9

[M]+

567.99109

220.4

[M]-

567.99219

220.4

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

7-[(5-hydroxy-7-sulfo-2-naphthyl)carbamoylamino]naphthalene-1,3-disulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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