Dtxsid70940222 (C21H25N2O)

Structural Information

Molecular Formula

SMILES

CC[N+]12CCC34[C@@H]1C[C@@H](C(=CC)C2)C(=C3NC5=CC=CC=C45)C=O

InChI

InChI=1S/C21H24N2O/c1-3-14-12-23(4-2)10-9-21-17-7-5-6-8-18(17)22-20(21)16(13-24)15(14)11-19(21)23/h3,5-8,13,15,19H,4,9-12H2,1-2H3/p+1/t15-,19-,21?,23?/m0/s1

InChIKey

IPBVRFAPNWZMGD-VISWSMLISA-O

Compound name

(11S,17S)-14-ethyl-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde

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]+	322.203976	178.9
[M+Na]+	344.185918	186.4
[M-H]-	320.189424	180.2
[M+NH4]+	339.230523	201.6
[M+K]+	360.159858	172.6
[M+H-H2O]+	304.193960	172.8
[M+HCOO]-	366.194901	188.6
[M+CH3COO]-	380.210551	187.6
[M+Na-2H]-	342.171366	182.7
[M]+	321.19615142	175.4
[M]-	321.19724858	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.203976

178.9

[M+Na]+

344.185918

186.4

[M-H]-

320.189424

180.2

[M+NH4]+

339.230523

201.6

[M+K]+

360.159858

172.6

[M+H-H2O]+

304.193960

172.8

[M+HCOO]-

366.194901

188.6

[M+CH3COO]-

380.210551

187.6

[M+Na-2H]-

342.171366

182.7

[M]+

321.19615142

175.4

[M]-

321.19724858

175.4

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

Dtxsid70940222

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe