Brn 5643403 (C17H21N3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C

InChI

InChI=1S/C17H21N3O6/c1-4-25-14-7(2)12(21)11-10(13(14)22)8(6-26-16(18)23)17(24-3)15-9(19-15)5-20(11)17/h8-9,15,19H,4-6H2,1-3H3,(H2,18,23)/t8-,9+,15+,17-/m1/s1

InChIKey

DPRCKLSGSHYRQU-CJUKMMNNSA-N

Compound name

[(4S,6S,7R,8S)-11-ethoxy-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]+	364.150316	187.1
[M+Na]+	386.132258	198.2
[M-H]-	362.135764	189.9
[M+NH4]+	381.176863	200.0
[M+K]+	402.106198	192.0
[M+H-H2O]+	346.140300	183.5
[M+HCOO]-	408.141241	200.6
[M+CH3COO]-	422.156891	220.0
[M+Na-2H]-	384.117706	186.0
[M]+	363.14249142	194.9
[M]-	363.14358858	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.150316

187.1

[M+Na]+

386.132258

198.2

[M-H]-

362.135764

189.9

[M+NH4]+

381.176863

200.0

[M+K]+

402.106198

192.0

[M+H-H2O]+

346.140300

183.5

[M+HCOO]-

408.141241

200.6

[M+CH3COO]-

422.156891

220.0

[M+Na-2H]-

384.117706

186.0

[M]+

363.14249142

194.9

[M]-

363.14358858

194.9

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

Brn 5643403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe