PubChemLite - Einecs 230-935-1 (C38H42N2O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NC5=CC=C(C=C5)OCCOCCOCCO)OCCOCCOCCO

InChI

InChI=1S/C38H42N2O12/c41-13-15-47-17-19-49-21-23-51-27-5-1-25(2-6-27)39-29-9-11-31(43)35-33(29)37(45)36-32(44)12-10-30(34(36)38(35)46)40-26-3-7-28(8-4-26)52-24-22-50-20-18-48-16-14-42/h1-12,39-44H,13-24H2

InChIKey

CSTONOUGGVBVQC-UHFFFAOYSA-N

Compound name

1,5-dihydroxy-4,8-bis[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]anilino]anthracene-9,10-dione

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]+	719.28108	258.7
[M+Na]+	741.26302	256.9
[M-H]-	717.26652	262.7
[M+NH4]+	736.30762	253.3
[M+K]+	757.23696	256.8
[M+H-H2O]+	701.27106	243.9
[M+HCOO]-	763.27200	270.4
[M+CH3COO]-	777.28765	282.7
[M+Na-2H]-	739.24847	259.1
[M]+	718.27325	268.5
[M]-	718.27435	268.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.28108

258.7

[M+Na]+

741.26302

256.9

[M-H]-

717.26652

262.7

[M+NH4]+

736.30762

253.3

[M+K]+

757.23696

256.8

[M+H-H2O]+

701.27106

243.9

[M+HCOO]-

763.27200

270.4

[M+CH3COO]-

777.28765

282.7

[M+Na-2H]-

739.24847

259.1

[M]+

718.27325

268.5

[M]-

718.27435

268.5

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

Einecs 230-935-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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