21019-23-8 (C21H26N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/t17-,19-,21+/m1/s1

InChIKey

BOAFIDYFQWIRTC-QFUCXCTJSA-N

Compound name

methyl (15S,17R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-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]+	339.206706	182.4
[M+Na]+	361.188648	188.6
[M-H]-	337.192154	184.1
[M+NH4]+	356.233253	201.1
[M+K]+	377.162588	182.8
[M+H-H2O]+	321.196690	172.3
[M+HCOO]-	383.197631	191.9
[M+CH3COO]-	397.213281	190.9
[M+Na-2H]-	359.174096	185.2
[M]+	338.19888142	182.3
[M]-	338.19997858	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.206706

182.4

[M+Na]+

361.188648

188.6

[M-H]-

337.192154

184.1

[M+NH4]+

356.233253

201.1

[M+K]+

377.162588

182.8

[M+H-H2O]+

321.196690

172.3

[M+HCOO]-

383.197631

191.9

[M+CH3COO]-

397.213281

190.9

[M+Na-2H]-

359.174096

185.2

[M]+

338.19888142

182.3

[M]-

338.19997858

182.3

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

21019-23-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe