(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (C22H24N2O9)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(C4=C([C@@]3(CO)O)C=CC=C4O)O)C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O

InChI

InChI=1S/C22H24N2O9/c1-24(2)15-10-6-9-13(18(29)22(10,33)19(30)14(17(15)28)20(23)31)16(27)12-8(21(9,32)7-25)4-3-5-11(12)26/h3-5,9-10,15,25-27,30,32-33H,6-7H2,1-2H3,(H2,23,31)/t9-,10-,15-,21+,22-/m0/s1

InChIKey

MJKHKKSHMCVMNL-WESIUVDSSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-(hydroxymethyl)-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]+	461.155476	200.1
[M+Na]+	483.137418	206.9
[M-H]-	459.140924	199.2
[M+NH4]+	478.182023	211.6
[M+K]+	499.111358	205.7
[M+H-H2O]+	443.145460	195.2
[M+HCOO]-	505.146401	206.2
[M+CH3COO]-	519.162051	238.8
[M+Na-2H]-	481.122866	201.2
[M]+	460.14765142	199.3
[M]-	460.14874858	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.155476

200.1

[M+Na]+

483.137418

206.9

[M-H]-

459.140924

199.2

[M+NH4]+

478.182023

211.6

[M+K]+

499.111358

205.7

[M+H-H2O]+

443.145460

195.2

[M+HCOO]-

505.146401

206.2

[M+CH3COO]-

519.162051

238.8

[M+Na-2H]-

481.122866

201.2

[M]+

460.14765142

199.3

[M]-

460.14874858

199.3

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

(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe