PubChemLite - Chebi:133012 (C22H22N2O9)

Structural Information

Molecular Formula

SMILES

C[C@]1(C2=C(C(=CC=C2)O)C(=O)C3=C1[C@@H]([C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)N(C)C)O)O

InChI

InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,28,30,32-33H,1-3H3,(H2,23,31)/t13-,14+,17+,21-,22+/m1/s1

InChIKey

XHRMTTNFUDTWLZ-VIWJHOEESA-N

Compound name

(4S,4aR,5R,6R,12aR)-4-(dimethylamino)-1,5,6,10,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-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]+	459.13982	198.2
[M+Na]+	481.12176	206.4
[M-H]-	457.12526	199.0
[M+NH4]+	476.16636	210.6
[M+K]+	497.09570	205.5
[M+H-H2O]+	441.12980	193.3
[M+HCOO]-	503.13074	205.9
[M+CH3COO]-	517.14639	241.5
[M+Na-2H]-	479.10721	199.2
[M]+	458.13199	198.8
[M]-	458.13309	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.13982

198.2

[M+Na]+

481.12176

206.4

[M-H]-

457.12526

199.0

[M+NH4]+

476.16636

210.6

[M+K]+

497.09570

205.5

[M+H-H2O]+

441.12980

193.3

[M+HCOO]-

503.13074

205.9

[M+CH3COO]-

517.14639

241.5

[M+Na-2H]-

479.10721

199.2

[M]+

458.13199

198.8

[M]-

458.13309

198.8

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

Chebi:133012

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe