PubChemLite - 70179-77-0 (C28H30N2O8S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OCCOCCOC)C)S(=O)(=O)O)C

InChI

InChI=1S/C28H30N2O8S/c1-15-13-16(2)28(39(33,34)35)17(3)25(15)30-20-14-21(38-12-11-37-10-9-36-4)24(29)23-22(20)26(31)18-7-5-6-8-19(18)27(23)32/h5-8,13-14,30H,9-12,29H2,1-4H3,(H,33,34,35)

InChIKey

MTIUYSJKMWPFRW-UHFFFAOYSA-N

Compound name

3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic 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]+	555.17958	230.1
[M+Na]+	577.16152	236.3
[M-H]-	553.16502	236.1
[M+NH4]+	572.20612	235.5
[M+K]+	593.13546	232.9
[M+H-H2O]+	537.16956	220.2
[M+HCOO]-	599.17050	241.8
[M+CH3COO]-	613.18615	259.0
[M+Na-2H]-	575.14697	231.0
[M]+	554.17175	239.7
[M]-	554.17285	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.17958

230.1

[M+Na]+

577.16152

236.3

[M-H]-

553.16502

236.1

[M+NH4]+

572.20612

235.5

[M+K]+

593.13546

232.9

[M+H-H2O]+

537.16956

220.2

[M+HCOO]-

599.17050

241.8

[M+CH3COO]-

613.18615

259.0

[M+Na-2H]-

575.14697

231.0

[M]+

554.17175

239.7

[M]-

554.17285

239.7

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

70179-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe