Brn 0864456 (C19H24N4O6)

Structural Information

Molecular Formula

SMILES

CCCC(=O)N1[C@@H]2[C@H]1C3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC

InChI

InChI=1S/C19H24N4O6/c1-4-5-11(24)23-10-6-22-14-12(16(26)13(20)8(2)15(14)25)9(7-29-18(21)27)19(22,28-3)17(10)23/h9-10,17H,4-7,20H2,1-3H3,(H2,21,27)/t9-,10+,17+,19?,23?/m1/s1

InChIKey

DCHJWLSTFSRMHO-JBTQJBKUSA-N

Compound name

[(4S,6S,8S)-11-amino-5-butanoyl-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]+	405.176876	196.3
[M+Na]+	427.158818	206.8
[M-H]-	403.162324	200.0
[M+NH4]+	422.203423	207.9
[M+K]+	443.132758	200.7
[M+H-H2O]+	387.166860	193.1
[M+HCOO]-	449.167801	210.2
[M+CH3COO]-	463.183451	233.3
[M+Na-2H]-	425.144266	193.2
[M]+	404.16905142	204.1
[M]-	404.17014858	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.176876

196.3

[M+Na]+

427.158818

206.8

[M-H]-

403.162324

200.0

[M+NH4]+

422.203423

207.9

[M+K]+

443.132758

200.7

[M+H-H2O]+

387.166860

193.1

[M+HCOO]-

449.167801

210.2

[M+CH3COO]-

463.183451

233.3

[M+Na-2H]-

425.144266

193.2

[M]+

404.16905142

204.1

[M]-

404.17014858

204.1

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

Brn 0864456

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe