300661-83-0 (C26H34N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@]1(C4=C(CC3)C5=CC=CC=C5N4)OCC(C2)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C26H34N2O5/c1-4-24-13-9-14-28-15-12-19-18-10-7-8-11-20(18)27-21(19)26(24,28)33-17-25(16-24,22(29)31-5-2)23(30)32-6-3/h7-8,10-11,27H,4-6,9,12-17H2,1-3H3/t24-,26+/m0/s1

InChIKey

DTASKFPCXARVKF-AZGAKELHSA-N

Compound name

diethyl (1S,17S)-17-ethyl-21-oxa-3,13-diazapentacyclo[11.8.0.01,17.02,10.04,9]henicosa-2(10),4,6,8-tetraene-19,19-dicarboxylate

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]+	455.254046	210.2
[M+Na]+	477.235988	214.8
[M-H]-	453.239494	212.5
[M+NH4]+	472.280593	224.6
[M+K]+	493.209928	211.1
[M+H-H2O]+	437.244030	199.5
[M+HCOO]-	499.244971	215.3
[M+CH3COO]-	513.260621	216.1
[M+Na-2H]-	475.221436	212.0
[M]+	454.24622142	210.6
[M]-	454.24731858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.254046

210.2

[M+Na]+

477.235988

214.8

[M-H]-

453.239494

212.5

[M+NH4]+

472.280593

224.6

[M+K]+

493.209928

211.1

[M+H-H2O]+

437.244030

199.5

[M+HCOO]-

499.244971

215.3

[M+CH3COO]-

513.260621

216.1

[M+Na-2H]-

475.221436

212.0

[M]+

454.24622142

210.6

[M]-

454.24731858

210.6

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

300661-83-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe