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]+ 582.318736 239.8
[M+Na]+ 604.300678 238.6
[M-H]- 580.304184 245.2
[M+NH4]+ 599.345283 237.4
[M+K]+ 620.274618 232.3
[M+H-H2O]+ 564.308720 224.4
[M+HCOO]- 626.309661 244.6
[M+CH3COO]- 640.325311 240.7
[M+Na-2H]- 602.286126 238.0
[M]+ 581.31091142 232.0
[M]- 581.31200858 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.