PubChemLite - K 34 (C18H22N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N5CC5)OC)N4C)N

InChI

InChI=1S/C18H22N4O5/c1-8-12(19)15(24)11-9(7-27-17(25)21-4-5-21)18(26-3)16-10(20(16)2)6-22(18)13(11)14(8)23/h9-10,16H,4-7,19H2,1-3H3

InChIKey

FZLZUGFFXNJCRD-UHFFFAOYSA-N

Compound name

(11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl)methyl aziridine-1-carboxylate

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]+	375.16631	206.5
[M+Na]+	397.14825	216.7
[M-H]-	373.15175	211.4
[M+NH4]+	392.19285	212.1
[M+K]+	413.12219	209.4
[M+H-H2O]+	357.15629	203.2
[M+HCOO]-	419.15723	216.5
[M+CH3COO]-	433.17288	228.7
[M+Na-2H]-	395.13370	201.4
[M]+	374.15848	214.7
[M]-	374.15958	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.16631

206.5

[M+Na]+

397.14825

216.7

[M-H]-

373.15175

211.4

[M+NH4]+

392.19285

212.1

[M+K]+

413.12219

209.4

[M+H-H2O]+

357.15629

203.2

[M+HCOO]-

419.15723

216.5

[M+CH3COO]-

433.17288

228.7

[M+Na-2H]-

395.13370

201.4

[M]+

374.15848

214.7

[M]-

374.15958

214.7

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

K 34

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe