PubChemLite - 80010-51-1 (C29H28Cl2N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1CNC(=O)CCl)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C)CNC(=O)CCl

InChI

InChI=1S/C29H28Cl2N4O7S/c1-13-18(11-33-22(36)9-30)14(2)27(15(3)19(13)12-34-23(37)10-31)35-20-8-21(43(40,41)42)26(32)25-24(20)28(38)16-6-4-5-7-17(16)29(25)39/h4-8,35H,9-12,32H2,1-3H3,(H,33,36)(H,34,37)(H,40,41,42)

InChIKey

JCMYEBPPMIUWCN-UHFFFAOYSA-N

Compound name

1-amino-4-[3,5-bis[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracene-2-sulfonic 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]+	647.11288	244.9
[M+Na]+	669.09482	250.9
[M-H]-	645.09832	250.8
[M+NH4]+	664.13942	248.1
[M+K]+	685.06876	246.5
[M+H-H2O]+	629.10286	238.8
[M+HCOO]-	691.10380	248.0
[M+CH3COO]-	705.11945	277.4
[M+Na-2H]-	667.08027	244.1
[M]+	646.10505	254.6
[M]-	646.10615	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.11288

244.9

[M+Na]+

669.09482

250.9

[M-H]-

645.09832

250.8

[M+NH4]+

664.13942

248.1

[M+K]+

685.06876

246.5

[M+H-H2O]+

629.10286

238.8

[M+HCOO]-

691.10380

248.0

[M+CH3COO]-

705.11945

277.4

[M+Na-2H]-

667.08027

244.1

[M]+

646.10505

254.6

[M]-

646.10615

254.6

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

80010-51-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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