PubChemLite - Brn 0903753 (C17H19ClN4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3CC4C([C@@]3([C@@H]2COC(=O)N)OC)N4C(=O)CCl)N

InChI

InChI=1S/C17H19ClN4O6/c1-6-11(19)14(25)10-7(5-28-16(20)26)17(27-2)15-8(22(15)9(23)3-18)4-21(17)12(10)13(6)24/h7-8,15H,3-5,19H2,1-2H3,(H2,20,26)/t7-,8?,15?,17-,22?/m1/s1

InChIKey

DSHLJFBTEKGBSX-XESODVKRSA-N

Compound name

[(7R,8S)-11-amino-5-(2-chloroacetyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

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]+	411.10658	193.8
[M+Na]+	433.08852	205.6
[M-H]-	409.09202	197.6
[M+NH4]+	428.13312	206.0
[M+K]+	449.06246	198.6
[M+H-H2O]+	393.09656	191.5
[M+HCOO]-	455.09750	204.1
[M+CH3COO]-	469.11315	231.1
[M+Na-2H]-	431.07397	191.2
[M]+	410.09875	202.7
[M]-	410.09985	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.10658

193.8

[M+Na]+

433.08852

205.6

[M-H]-

409.09202

197.6

[M+NH4]+

428.13312

206.0

[M+K]+

449.06246

198.6

[M+H-H2O]+

393.09656

191.5

[M+HCOO]-

455.09750

204.1

[M+CH3COO]-

469.11315

231.1

[M+Na-2H]-

431.07397

191.2

[M]+

410.09875

202.7

[M]-

410.09985

202.7

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

Brn 0903753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe