PubChemLite - Nsc618939 (C24H23N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23N3O5/c1-4-24(32-20(28)12-26(2)3)17-10-19-21-15(9-14-7-5-6-8-18(14)25-21)11-27(19)22(29)16(17)13-31-23(24)30/h5-10H,4,11-13H2,1-3H3/t24-/m0/s1

InChIKey

KXLAXZBCXIEAGC-DEOSSOPVSA-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-(dimethylamino)acetate

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]+	434.17104	201.7
[M+Na]+	456.15298	210.6
[M-H]-	432.15648	208.1
[M+NH4]+	451.19758	215.0
[M+K]+	472.12692	207.5
[M+H-H2O]+	416.16102	191.5
[M+HCOO]-	478.16196	215.5
[M+CH3COO]-	492.17761	210.9
[M+Na-2H]-	454.13843	205.3
[M]+	433.16321	208.2
[M]-	433.16431	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17104

201.7

[M+Na]+

456.15298

210.6

[M-H]-

432.15648

208.1

[M+NH4]+

451.19758

215.0

[M+K]+

472.12692

207.5

[M+H-H2O]+

416.16102

191.5

[M+HCOO]-

478.16196

215.5

[M+CH3COO]-

492.17761

210.9

[M+Na-2H]-

454.13843

205.3

[M]+

433.16321

208.2

[M]-

433.16431

208.2

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

Nsc618939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe