PubChemLite - Chembl84481 (C29H24O12S4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1S(=O)(=O)OC2=CC3=C(C=CC=C3S(=O)(=O)O)C=C2)C)S(=O)(=O)OC4=CC5=C(C=CC=C5S(=O)(=O)O)C=C4)C

InChI

InChI=1S/C29H24O12S4/c1-17-14-18(2)29(45(38,39)41-23-13-11-21-7-5-9-27(25(21)16-23)43(33,34)35)19(3)28(17)44(36,37)40-22-12-10-20-6-4-8-26(24(20)15-22)42(30,31)32/h4-16H,1-3H3,(H,30,31,32)(H,33,34,35)

InChIKey

XBIOSAJUZXZCJO-UHFFFAOYSA-N

Compound name

7-[2,4,6-trimethyl-3-(8-sulfonaphthalen-2-yl)oxysulfonylphenyl]sulfonyloxynaphthalene-1-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]+	693.02238	253.1
[M+Na]+	715.00432	256.0
[M-H]-	691.00782	256.0
[M+NH4]+	710.04892	250.6
[M+K]+	730.97826	250.9
[M+H-H2O]+	675.01236	244.3
[M+HCOO]-	737.01330	248.3
[M+CH3COO]-	751.02895	259.4
[M+Na-2H]-	712.98977	269.0
[M]+	692.01455	260.3
[M]-	692.01565	260.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.02238

253.1

[M+Na]+

715.00432

256.0

[M-H]-

691.00782

256.0

[M+NH4]+

710.04892

250.6

[M+K]+

730.97826

250.9

[M+H-H2O]+

675.01236

244.3

[M+HCOO]-

737.01330

248.3

[M+CH3COO]-

751.02895

259.4

[M+Na-2H]-

712.98977

269.0

[M]+

692.01455

260.3

[M]-

692.01565

260.3

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

Chembl84481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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