PubChemLite - Dtxsid301101703 (C22H22N2O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C=O

InChI

InChI=1S/C22H22N2O8/c1-24(2)16-11-6-9-5-10-8(7-25)3-4-12(26)14(10)17(27)13(9)19(29)22(11,32)20(30)15(18(16)28)21(23)31/h3-4,7,9,11,16,26-27,30,32H,5-6H2,1-2H3,(H2,23,31)/t9-,11-,16-,22-/m0/s1

InChIKey

VYGNLHSGODTTQK-YFXODTNBSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-formyl-1,10,11,12a-tetrahydroxy-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]+	443.14488	197.5
[M+Na]+	465.12682	205.6
[M+NH4]+	460.17142	202.3
[M+K]+	481.10076	201.6
[M-H]-	441.13032	197.2
[M+Na-2H]-	463.11227	196.1
[M]+	442.13705	198.0
[M]-	442.13815	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.14488

197.5

[M+Na]+

465.12682

205.6

[M+NH4]+

460.17142

202.3

[M+K]+

481.10076

201.6

[M-H]-

441.13032

197.2

[M+Na-2H]-

463.11227

196.1

[M]+

442.13705

198.0

[M]-

442.13815

198.0

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

Dtxsid301101703

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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