PubChemLite - Nsc-606985 free base (C22H19N3O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)CN

InChI

InChI=1S/C22H19N3O5/c1-2-22(30-18(26)9-23)15-8-17-19-13(7-12-5-3-4-6-16(12)24-19)10-25(17)20(27)14(15)11-29-21(22)28/h3-8H,2,9-11,23H2,1H3/t22-/m0/s1

InChIKey

JMZZXKLQQWGKQV-QFIPXVFZSA-N

Compound name

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-aminoacetate

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]+	406.13976	193.6
[M+Na]+	428.12170	203.5
[M-H]-	404.12520	198.6
[M+NH4]+	423.16630	207.4
[M+K]+	444.09564	199.2
[M+H-H2O]+	388.12974	184.0
[M+HCOO]-	450.13068	207.1
[M+CH3COO]-	464.14633	203.0
[M+Na-2H]-	426.10715	198.0
[M]+	405.13193	197.6
[M]-	405.13303	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.13976

193.6

[M+Na]+

428.12170

203.5

[M-H]-

404.12520

198.6

[M+NH4]+

423.16630

207.4

[M+K]+

444.09564

199.2

[M+H-H2O]+

388.12974

184.0

[M+HCOO]-

450.13068

207.1

[M+CH3COO]-

464.14633

203.0

[M+Na-2H]-

426.10715

198.0

[M]+

405.13193

197.6

[M]-

405.13303

197.6

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

Nsc-606985 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe