35259-39-3 (C22H24N2O8)

Structural Information

Molecular Formula

SMILES

CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=CC=CC=C41)O)O)O)C(=O)N)N(C)C)O)O

InChI

InChI=1S/C22H24N2O8/c1-21(31)9-7-5-4-6-8(9)15(25)10-12(21)17(27)13-14(24(2)3)16(26)11(20(23)30)19(29)22(13,32)18(10)28/h4-7,12-14,17,25,27,29,31-32H,1-3H3,(H2,23,30)

InChIKey

WHTVTKMNEDQISA-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-1,5,6,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

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]+	445.160536	197.6
[M+Na]+	467.142478	205.2
[M-H]-	443.145984	198.1
[M+NH4]+	462.187083	210.5
[M+K]+	483.116418	203.5
[M+H-H2O]+	427.150520	192.4
[M+HCOO]-	489.151461	205.1
[M+CH3COO]-	503.167111	237.8
[M+Na-2H]-	465.127926	198.6
[M]+	444.15271142	196.9
[M]-	444.15380858	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.160536

197.6

[M+Na]+

467.142478

205.2

[M-H]-

443.145984

198.1

[M+NH4]+

462.187083

210.5

[M+K]+

483.116418

203.5

[M+H-H2O]+

427.150520

192.4

[M+HCOO]-

489.151461

205.1

[M+CH3COO]-

503.167111

237.8

[M+Na-2H]-

465.127926

198.6

[M]+

444.15271142

196.9

[M]-

444.15380858

196.9

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

35259-39-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe