PubChemLite - 68214-62-0 (C28H28N2O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4CCCCC4)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O

InChI

InChI=1S/C28H28N2O6S/c1-2-36-18-12-13-21(24(16-18)37(33,34)35)30-23-15-14-22(29-17-8-4-3-5-9-17)25-26(23)28(32)20-11-7-6-10-19(20)27(25)31/h6-7,10-17,29-30H,2-5,8-9H2,1H3,(H,33,34,35)

InChIKey

RNLKPVSGRBSVMR-UHFFFAOYSA-N

Compound name

2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic 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]+	521.17408	217.3
[M+Na]+	543.15602	220.9
[M-H]-	519.15952	225.3
[M+NH4]+	538.20062	223.3
[M+K]+	559.12996	215.7
[M+H-H2O]+	503.16406	207.1
[M+HCOO]-	565.16500	227.0
[M+CH3COO]-	579.18065	248.1
[M+Na-2H]-	541.14147	220.5
[M]+	520.16625	217.5
[M]-	520.16735	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17408

217.3

[M+Na]+

543.15602

220.9

[M-H]-

519.15952

225.3

[M+NH4]+

538.20062

223.3

[M+K]+

559.12996

215.7

[M+H-H2O]+

503.16406

207.1

[M+HCOO]-

565.16500

227.0

[M+CH3COO]-

579.18065

248.1

[M+Na-2H]-

541.14147

220.5

[M]+

520.16625

217.5

[M]-

520.16735

217.5

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

68214-62-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe