16032-73-8 (C19H26N4O5)

Structural Information

Molecular Formula

SMILES

CCCCN1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC

InChI

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

InChIKey

NYDNHNDLODNBRO-WZZNODGGSA-N

Compound name

[(7R,8S)-11-amino-5-butyl-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	194.8
[M+Na]+	413.179518	205.6
[M-H]-	389.183024	198.4
[M+NH4]+	408.224123	207.2
[M+K]+	429.153458	198.9
[M+H-H2O]+	373.187560	191.0
[M+HCOO]-	435.188501	209.4
[M+CH3COO]-	449.204151	231.4
[M+Na-2H]-	411.164966	192.3
[M]+	390.18975142	202.4
[M]-	390.19084858	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.197576

194.8

[M+Na]+

413.179518

205.6

[M-H]-

389.183024

198.4

[M+NH4]+

408.224123

207.2

[M+K]+

429.153458

198.9

[M+H-H2O]+

373.187560

191.0

[M+HCOO]-

435.188501

209.4

[M+CH3COO]-

449.204151

231.4

[M+Na-2H]-

411.164966

192.3

[M]+

390.18975142

202.4

[M]-

390.19084858

202.4

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

16032-73-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe