PubChemLite - 8-(hexadecanoylamino)naphthalene-1,3,6-trisulfonic acid (C26H39NO10S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C=C2S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H39NO10S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-25(28)27-23-18-21(38(29,30)31)16-20-17-22(39(32,33)34)19-24(26(20)23)40(35,36)37/h16-19H,2-15H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)

InChIKey

CTGOQSNAIRHHFC-UHFFFAOYSA-N

Compound name

8-(hexadecanoylamino)naphthalene-1,3,6-trisulfonic 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]+	622.18088	237.2
[M+Na]+	644.16282	235.5
[M-H]-	620.16632	232.1
[M+NH4]+	639.20742	236.6
[M+K]+	660.13676	227.9
[M+H-H2O]+	604.17086	229.3
[M+HCOO]-	666.17180	233.4
[M+CH3COO]-	680.18745	250.9
[M+Na-2H]-	642.14827	242.2
[M]+	621.17305	244.9
[M]-	621.17415	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.18088

237.2

[M+Na]+

644.16282

235.5

[M-H]-

620.16632

232.1

[M+NH4]+

639.20742

236.6

[M+K]+

660.13676

227.9

[M+H-H2O]+

604.17086

229.3

[M+HCOO]-

666.17180

233.4

[M+CH3COO]-

680.18745

250.9

[M+Na-2H]-

642.14827

242.2

[M]+

621.17305

244.9

[M]-

621.17415

244.9

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

8-(hexadecanoylamino)naphthalene-1,3,6-trisulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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