77942-80-4 (C25H23NO7S)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=C(C=CC=C1S(=O)(=O)O)OC2=C(C3=C(C(=C2)O)C(=O)C4=CC=CC=C4C3=O)N

InChI

InChI=1S/C25H23NO7S/c1-4-25(2,3)21-16(10-7-11-18(21)34(30,31)32)33-17-12-15(27)19-20(22(17)26)24(29)14-9-6-5-8-13(14)23(19)28/h5-12,27H,4,26H2,1-3H3,(H,30,31,32)

InChIKey

XPIUNVBWDYZACO-UHFFFAOYSA-N

Compound name

3-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-2-(2-methylbutan-2-yl)benzenesulfonic 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]+	482.126816	211.9
[M+Na]+	504.108758	219.5
[M-H]-	480.112264	217.2
[M+NH4]+	499.153363	220.0
[M+K]+	520.082698	215.2
[M+H-H2O]+	464.116800	204.0
[M+HCOO]-	526.117741	220.9
[M+CH3COO]-	540.133391	238.3
[M+Na-2H]-	502.094206	215.3
[M]+	481.11899142	217.2
[M]-	481.12008858	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.126816

211.9

[M+Na]+

504.108758

219.5

[M-H]-

480.112264

217.2

[M+NH4]+

499.153363

220.0

[M+K]+

520.082698

215.2

[M+H-H2O]+

464.116800

204.0

[M+HCOO]-

526.117741

220.9

[M+CH3COO]-

540.133391

238.3

[M+Na-2H]-

502.094206

215.3

[M]+

481.11899142

217.2

[M]-

481.12008858

217.2

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

77942-80-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe