CID 3057487

74039-53-5

Structural Information

Molecular Formula
C33H39N7O3
SMILES
CC1=CC=CC=C1NC(=O)N2CCC3N(CCC4N3C2CCN4C(=O)NC5=CC=CC=C5C)C(=O)NC6=CC=CC=C6C
InChI
InChI=1S/C33H39N7O3/c1-22-10-4-7-13-25(22)34-31(41)37-19-16-29-39(33(43)36-27-15-9-6-12-24(27)3)21-18-30-38(20-17-28(37)40(29)30)32(42)35-26-14-8-5-11-23(26)2/h4-15,28-30H,16-21H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)
InChIKey
IUIBHKRGLQORCV-UHFFFAOYSA-N
Compound name
2-N,6-N,10-N-tris(2-methylphenyl)-2,6,10,13-tetrazatricyclo[7.3.1.05,13]tridecane-2,6,10-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.31146 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.31874 239.8
[M+Na]+ 604.30068 238.6
[M-H]- 580.30418 245.2
[M+NH4]+ 599.34528 237.4
[M+K]+ 620.27462 232.3
[M+H-H2O]+ 564.30872 224.4
[M+HCOO]- 626.30966 244.6
[M+CH3COO]- 640.32531 240.7
[M+Na-2H]- 602.28613 238.0
[M]+ 581.31091 232.0
[M]- 581.31201 232.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.