PubChemLite - 8-dodecanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt (C28H32O11S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC1=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/C28H32O11S3/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)

InChIKey

FTRLQUGSKCXJBY-UHFFFAOYSA-N

Compound name

8-dodecanoyloxypyrene-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]+	641.11794	244.2
[M+Na]+	663.09988	244.6
[M-H]-	639.10338	240.0
[M+NH4]+	658.14448	245.3
[M+K]+	679.07382	240.2
[M+H-H2O]+	623.10792	237.3
[M+HCOO]-	685.10886	238.5
[M+CH3COO]-	699.12451	254.6
[M+Na-2H]-	661.08533	255.4
[M]+	640.11011	257.3
[M]-	640.11121	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.11794

244.2

[M+Na]+

663.09988

244.6

[M-H]-

639.10338

240.0

[M+NH4]+

658.14448

245.3

[M+K]+

679.07382

240.2

[M+H-H2O]+

623.10792

237.3

[M+HCOO]-

685.10886

238.5

[M+CH3COO]-

699.12451

254.6

[M+Na-2H]-

661.08533

255.4

[M]+

640.11011

257.3

[M]-

640.11121

257.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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