(4s,4ar,5s,5ar,6r,12ar)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(hydroxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide (C22H24N2O9)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3[C@H](C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)CO)O

InChI

InChI=1S/C22H24N2O9/c1-24(2)15-14-17(28)11-8(6-25)7-4-3-5-9(26)10(7)16(27)12(11)19(30)22(14,33)20(31)13(18(15)29)21(23)32/h3-5,8,11,14-15,17,25-28,31,33H,6H2,1-2H3,(H2,23,32)/t8-,11+,14+,15-,17-,22-/m0/s1

InChIKey

LHHOXXQYZIFVOJ-XAFQUJTJSA-N

Compound name

(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(hydroxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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]+	461.155476	200.8
[M+Na]+	483.137418	207.0
[M-H]-	459.140924	200.0
[M+NH4]+	478.182023	210.4
[M+K]+	499.111358	205.9
[M+H-H2O]+	443.145460	195.3
[M+HCOO]-	505.146401	206.9
[M+CH3COO]-	519.162051	240.9
[M+Na-2H]-	481.122866	199.6
[M]+	460.14765142	199.7
[M]-	460.14874858	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.155476

200.8

[M+Na]+

483.137418

207.0

[M-H]-

459.140924

200.0

[M+NH4]+

478.182023

210.4

[M+K]+

499.111358

205.9

[M+H-H2O]+

443.145460

195.3

[M+HCOO]-

505.146401

206.9

[M+CH3COO]-

519.162051

240.9

[M+Na-2H]-

481.122866

199.6

[M]+

460.14765142

199.7

[M]-

460.14874858

199.7

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

(4s,4ar,5s,5ar,6r,12ar)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(hydroxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe