Brn 1182835 (C19H26N4O5)

Structural Information

Molecular Formula

SMILES

CCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2CC4C3N4)OC)COC(=O)N)C

InChI

InChI=1S/C19H26N4O5/c1-4-5-6-21-13-9(2)15(24)14-12(16(13)25)10(8-28-18(20)26)19(27-3)17-11(22-17)7-23(14)19/h10-11,17,21-22H,4-8H2,1-3H3,(H2,20,26)/t10-,11?,17?,19-/m1/s1

InChIKey

MUMZSESJJXSLPZ-FWXNFGMDSA-N

Compound name

[(7R,8S)-11-(butylamino)-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]+	391.197576	193.0
[M+Na]+	413.179518	202.7
[M-H]-	389.183024	195.5
[M+NH4]+	408.224123	204.7
[M+K]+	429.153458	195.6
[M+H-H2O]+	373.187560	189.1
[M+HCOO]-	435.188501	206.9
[M+CH3COO]-	449.204151	228.5
[M+Na-2H]-	411.164966	191.8
[M]+	390.18975142	199.5
[M]-	390.19084858	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.197576

193.0

[M+Na]+

413.179518

202.7

[M-H]-

389.183024

195.5

[M+NH4]+

408.224123

204.7

[M+K]+

429.153458

195.6

[M+H-H2O]+

373.187560

189.1

[M+HCOO]-

435.188501

206.9

[M+CH3COO]-

449.204151

228.5

[M+Na-2H]-

411.164966

191.8

[M]+

390.18975142

199.5

[M]-

390.19084858

199.5

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

Brn 1182835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe