PubChemLite - 10553-79-4 (C30H33N7O3)

Structural Information

Molecular Formula

SMILES

C1CN(C2CCN(C3N2C1N(CC3)C(=O)NC4=CC=CC=C4)C(=O)NC5=CC=CC=C5)C(=O)NC6=CC=CC=C6

InChI

InChI=1S/C30H33N7O3/c38-28(31-22-10-4-1-5-11-22)34-19-16-26-36(30(40)33-24-14-8-3-9-15-24)21-18-27-35(20-17-25(34)37(26)27)29(39)32-23-12-6-2-7-13-23/h1-15,25-27H,16-21H2,(H,31,38)(H,32,39)(H,33,40)

InChIKey

KZABVRNPOUFTLG-UHFFFAOYSA-N

Compound name

2-N,6-N,10-N-triphenyl-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide

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]+	540.27175	220.2
[M+Na]+	562.25369	217.8
[M-H]-	538.25719	225.0
[M+NH4]+	557.29829	218.7
[M+K]+	578.22763	211.7
[M+H-H2O]+	522.26173	204.7
[M+HCOO]-	584.26267	226.3
[M+CH3COO]-	598.27832	221.7
[M+Na-2H]-	560.23914	222.5
[M]+	539.26392	210.2
[M]-	539.26502	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.27175

220.2

[M+Na]+

562.25369

217.8

[M-H]-

538.25719

225.0

[M+NH4]+

557.29829

218.7

[M+K]+

578.22763

211.7

[M+H-H2O]+

522.26173

204.7

[M+HCOO]-

584.26267

226.3

[M+CH3COO]-

598.27832

221.7

[M+Na-2H]-

560.23914

222.5

[M]+

539.26392

210.2

[M]-

539.26502

210.3

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

10553-79-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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