PubChemLite - 86456-22-6 (C25H26N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC3=C(C=C2)OC4=C(C=CC(=C4C3=O)NCCN(C)C)CO

InChI

InChI=1S/C25H26N2O6S/c1-16-4-8-19(9-5-16)34(30,31)33-18-7-11-22-20(14-18)24(29)23-21(26-12-13-27(2)3)10-6-17(15-28)25(23)32-22/h4-11,14,26,28H,12-13,15H2,1-3H3

InChIKey

SEVKFSGZVZFIMA-UHFFFAOYSA-N

Compound name

[8-[2-(dimethylamino)ethylamino]-5-(hydroxymethyl)-9-oxoxanthen-2-yl] 4-methylbenzenesulfonate

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]+	483.15843	213.9
[M+Na]+	505.14037	221.8
[M-H]-	481.14387	223.2
[M+NH4]+	500.18497	221.8
[M+K]+	521.11431	219.1
[M+H-H2O]+	465.14841	203.9
[M+HCOO]-	527.14935	229.9
[M+CH3COO]-	541.16500	243.6
[M+Na-2H]-	503.12582	219.9
[M]+	482.15060	224.3
[M]-	482.15170	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15843

213.9

[M+Na]+

505.14037

221.8

[M-H]-

481.14387

223.2

[M+NH4]+

500.18497

221.8

[M+K]+

521.11431

219.1

[M+H-H2O]+

465.14841

203.9

[M+HCOO]-

527.14935

229.9

[M+CH3COO]-

541.16500

243.6

[M+Na-2H]-

503.12582

219.9

[M]+

482.15060

224.3

[M]-

482.15170

224.3

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

86456-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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