PubChemLite - 85371-62-6 (C25H24N2O7S)

Structural Information

Molecular Formula

SMILES

CCOCCCN(OC1=C(C2=C(C(=C1)O)C(=O)C3=CC=CC=C3C2=O)N)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H24N2O7S/c1-2-33-14-8-13-27(35(31,32)16-9-4-3-5-10-16)34-20-15-19(28)21-22(23(20)26)25(30)18-12-7-6-11-17(18)24(21)29/h3-7,9-12,15,28H,2,8,13-14,26H2,1H3

InChIKey

MIBXLMGAMBLBNB-UHFFFAOYSA-N

Compound name

N-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxy-N-(3-ethoxypropyl)benzenesulfonamide

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]+	497.13771	212.9
[M+Na]+	519.11965	218.3
[M-H]-	495.12315	219.8
[M+NH4]+	514.16425	220.6
[M+K]+	535.09359	214.9
[M+H-H2O]+	479.12769	203.2
[M+HCOO]-	541.12863	226.5
[M+CH3COO]-	555.14428	245.1
[M+Na-2H]-	517.10510	216.7
[M]+	496.12988	219.8
[M]-	496.13098	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13771

212.9

[M+Na]+

519.11965

218.3

[M-H]-

495.12315

219.8

[M+NH4]+

514.16425

220.6

[M+K]+

535.09359

214.9

[M+H-H2O]+

479.12769

203.2

[M+HCOO]-

541.12863

226.5

[M+CH3COO]-

555.14428

245.1

[M+Na-2H]-

517.10510

216.7

[M]+

496.12988

219.8

[M]-

496.13098

219.8

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

85371-62-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe