PubChemLite - Chembl60214 (C28H28N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NC(=O)CCCCCCC(=O)NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O

InChI

InChI=1S/C28H28N2O8S2/c31-27(29-23-15-17-25(39(33,34)35)21-11-7-5-9-19(21)23)13-3-1-2-4-14-28(32)30-24-16-18-26(40(36,37)38)22-12-8-6-10-20(22)24/h5-12,15-18H,1-4,13-14H2,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)

InChIKey

OZHIZRHVFRTGRO-UHFFFAOYSA-N

Compound name

4-[[8-oxo-8-[(4-sulfonaphthalen-1-yl)amino]octanoyl]amino]naphthalene-1-sulfonic 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]+	585.13598	229.7
[M+Na]+	607.11792	232.0
[M-H]-	583.12142	232.6
[M+NH4]+	602.16252	232.0
[M+K]+	623.09186	226.6
[M+H-H2O]+	567.12596	220.8
[M+HCOO]-	629.12690	235.5
[M+CH3COO]-	643.14255	251.2
[M+Na-2H]-	605.10337	237.5
[M]+	584.12815	236.2
[M]-	584.12925	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.13598

229.7

[M+Na]+

607.11792

232.0

[M-H]-

583.12142

232.6

[M+NH4]+

602.16252

232.0

[M+K]+

623.09186

226.6

[M+H-H2O]+

567.12596

220.8

[M+HCOO]-

629.12690

235.5

[M+CH3COO]-

643.14255

251.2

[M+Na-2H]-

605.10337

237.5

[M]+

584.12815

236.2

[M]-

584.12925

236.2

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

Chembl60214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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