4117-86-6 (C17H20N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CC5

InChI

InChI=1S/C17H20N4O5/c1-7-11(20-3-4-20)14(23)10-8(6-26-16(18)24)17(25-2)15-9(19-15)5-21(17)12(10)13(7)22/h8-9,15,19H,3-6H2,1-2H3,(H2,18,24)/t8-,9+,15+,17-/m1/s1

InChIKey

FKJOSOXAGBHNJN-CJUKMMNNSA-N

Compound name

[(4S,6S,7R,8S)-11-(aziridin-1-yl)-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]+	361.150646	200.3
[M+Na]+	383.132588	209.9
[M-H]-	359.136094	203.9
[M+NH4]+	378.177193	205.5
[M+K]+	399.106528	202.3
[M+H-H2O]+	343.140630	197.1
[M+HCOO]-	405.141571	209.5
[M+CH3COO]-	419.157221	206.4
[M+Na-2H]-	381.118036	196.1
[M]+	360.14282142	206.6
[M]-	360.14391858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.150646

200.3

[M+Na]+

383.132588

209.9

[M-H]-

359.136094

203.9

[M+NH4]+

378.177193

205.5

[M+K]+

399.106528

202.3

[M+H-H2O]+

343.140630

197.1

[M+HCOO]-

405.141571

209.5

[M+CH3COO]-

419.157221

206.4

[M+Na-2H]-

381.118036

196.1

[M]+

360.14282142

206.6

[M]-

360.14391858

206.6

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

4117-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe