PubChemLite - 13073-17-1 (C34H48N4O2)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCCN2CCC(CC2)(CN(CCCN3CCC(C1)(CC3)C4=CC=CC=C4)C(=O)C)C5=CC=CC=C5

InChI

InChI=1S/C34H48N4O2/c1-29(39)37-21-9-19-35-25-17-34(18-26-35,32-13-7-4-8-14-32)28-38(30(2)40)22-10-20-36-23-15-33(27-37,16-24-36)31-11-5-3-6-12-31/h3-8,11-14H,9-10,15-28H2,1-2H3

InChIKey

CCUDVEANUNTZKL-UHFFFAOYSA-N

Compound name

1-(14-acetyl-7,16-diphenyl-1,5,10,14-tetrazatricyclo[14.2.2.27,10]docosan-5-yl)ethanone

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]+	545.38503	216.7
[M+Na]+	567.36697	203.7
[M-H]-	543.37047	192.2
[M+NH4]+	562.41157	216.0
[M+K]+	583.34091	204.4
[M+H-H2O]+	527.37501	207.2
[M+HCOO]-	589.37595	197.6
[M+CH3COO]-	603.39160	207.6
[M+Na-2H]-	565.35242	215.4
[M]+	544.37720	203.1
[M]-	544.37830	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.38503

216.7

[M+Na]+

567.36697

203.7

[M-H]-

543.37047

192.2

[M+NH4]+

562.41157

216.0

[M+K]+

583.34091

204.4

[M+H-H2O]+

527.37501

207.2

[M+HCOO]-

589.37595

197.6

[M+CH3COO]-

603.39160

207.6

[M+Na-2H]-

565.35242

215.4

[M]+

544.37720

203.1

[M]-

544.37830

203.1

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

13073-17-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe