Bdbm52947 (C22H24N2O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)C(=O)N)N(C)C)O

InChI

InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31)/t7-,10+,12?,13?,14+,15-,17-,22-/m0/s1

InChIKey

VXVNYCRICCVPTD-MULYGRJNSA-N

Compound name

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-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	195.0
[M+Na]+	467.142478	201.6
[M-H]-	443.145984	197.3
[M+NH4]+	462.187083	207.1
[M+K]+	483.116418	200.0
[M+H-H2O]+	427.150520	189.3
[M+HCOO]-	489.151461	203.0
[M+CH3COO]-	503.167111	243.0
[M+Na-2H]-	465.127926	193.1
[M]+	444.15271142	193.2
[M]-	444.15380858	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.160536

195.0

[M+Na]+

467.142478

201.6

[M-H]-

443.145984

197.3

[M+NH4]+

462.187083

207.1

[M+K]+

483.116418

200.0

[M+H-H2O]+

427.150520

189.3

[M+HCOO]-

489.151461

203.0

[M+CH3COO]-

503.167111

243.0

[M+Na-2H]-

465.127926

193.1

[M]+

444.15271142

193.2

[M]-

444.15380858

193.2

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

Bdbm52947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe