PubChemLite - 94133-46-7 (C35H32O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2(C3C=CC=CC3=CC=C2S(=O)(=O)O)CC4(C5C=CC=CC5=CC=C4S(=O)(=O)O)CC6=CC=CC=C6

InChI

InChI=1S/C35H32O6S2/c36-42(37,38)32-21-19-28-15-7-9-17-30(28)34(32,23-26-11-3-1-4-12-26)25-35(24-27-13-5-2-6-14-27)31-18-10-8-16-29(31)20-22-33(35)43(39,40)41/h1-22,30-31H,23-25H2,(H,36,37,38)(H,39,40,41)

InChIKey

ZKQARYYPBFCYGF-UHFFFAOYSA-N

Compound name

1-benzyl-1-[(1-benzyl-2-sulfo-8aH-naphthalen-1-yl)methyl]-8aH-naphthalene-2-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]+	613.17128	244.0
[M+Na]+	635.15322	248.5
[M-H]-	611.15672	252.0
[M+NH4]+	630.19782	249.1
[M+K]+	651.12716	241.9
[M+H-H2O]+	595.16126	232.7
[M+HCOO]-	657.16220	246.1
[M+CH3COO]-	671.17785	247.5
[M+Na-2H]-	633.13867	252.2
[M]+	612.16345	245.9
[M]-	612.16455	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.17128

244.0

[M+Na]+

635.15322

248.5

[M-H]-

611.15672

252.0

[M+NH4]+

630.19782

249.1

[M+K]+

651.12716

241.9

[M+H-H2O]+

595.16126

232.7

[M+HCOO]-

657.16220

246.1

[M+CH3COO]-

671.17785

247.5

[M+Na-2H]-

633.13867

252.2

[M]+

612.16345

245.9

[M]-

612.16455

245.9

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

94133-46-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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