PubChemLite - 4,5-dicl5oco-2,7naphthdiso3h (C42H68O10S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1=CC(=CC2=CC(=CC(=C21)OC(=O)CCCCCCCCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C42H68O10S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(43)51-38-33-36(53(45,46)47)31-35-32-37(54(48,49)50)34-39(42(35)38)52-41(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30H2,1-2H3,(H,45,46,47)(H,48,49,50)

InChIKey

OVEODBLYOULXQR-UHFFFAOYSA-N

Compound name

4,5-di(hexadecanoyloxy)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]+	797.43268	273.6
[M+Na]+	819.41462	274.0
[M-H]-	795.41812	263.3
[M+NH4]+	814.45922	278.4
[M+K]+	835.38856	275.6
[M+H-H2O]+	779.42266	270.3
[M+HCOO]-	841.42360	286.0
[M+CH3COO]-	855.43925	287.1
[M+Na-2H]-	817.40007	254.3
[M]+	796.42485	278.2
[M]-	796.42595	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

797.43268

273.6

[M+Na]+

819.41462

274.0

[M-H]-

795.41812

263.3

[M+NH4]+

814.45922

278.4

[M+K]+

835.38856

275.6

[M+H-H2O]+

779.42266

270.3

[M+HCOO]-

841.42360

286.0

[M+CH3COO]-

855.43925

287.1

[M+Na-2H]-

817.40007

254.3

[M]+

796.42485

278.2

[M]-

796.42595

278.2

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

4,5-dicl5oco-2,7naphthdiso3h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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