PubChemLite - 8-decyloxypyrene-1,3,6-trisulfonic acid trisodium salt (C26H30O10S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCOC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C26H30O10S3/c1-2-3-4-5-6-7-8-9-14-36-21-15-22(37(27,28)29)18-12-13-20-24(39(33,34)35)16-23(38(30,31)32)19-11-10-17(21)25(18)26(19)20/h10-13,15-16H,2-9,14H2,1H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)

InChIKey

MGFOJDWDOQGYLX-UHFFFAOYSA-N

Compound name

8-decoxypyrene-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]+	599.10738	236.3
[M+Na]+	621.08932	238.5
[M-H]-	597.09282	232.7
[M+NH4]+	616.13392	239.5
[M+K]+	637.06326	233.3
[M+H-H2O]+	581.09736	229.6
[M+HCOO]-	643.09830	232.0
[M+CH3COO]-	657.11395	247.6
[M+Na-2H]-	619.07477	247.7
[M]+	598.09955	248.8
[M]-	598.10065	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.10738

236.3

[M+Na]+

621.08932

238.5

[M-H]-

597.09282

232.7

[M+NH4]+

616.13392

239.5

[M+K]+

637.06326

233.3

[M+H-H2O]+

581.09736

229.6

[M+HCOO]-

643.09830

232.0

[M+CH3COO]-

657.11395

247.6

[M+Na-2H]-

619.07477

247.7

[M]+

598.09955

248.8

[M]-

598.10065

248.8

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

8-decyloxypyrene-1,3,6-trisulfonic acid trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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