CID 54825

Ita 471

Structural Information

Molecular Formula
C38H41N3O6
SMILES
CCNC(=O)N1C(C2C(NC(C(C1C3=CC=C(C=C3)OC)C2=O)C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C38H41N3O6/c1-6-39-38(43)41-35(25-11-19-29(46-4)20-12-25)31-33(23-7-15-27(44-2)16-8-23)40-34(24-9-17-28(45-3)18-10-24)32(37(31)42)36(41)26-13-21-30(47-5)22-14-26/h7-22,31-36,40H,6H2,1-5H3,(H,39,43)
InChIKey
XHYLCUXDQNYRPI-UHFFFAOYSA-N
Compound name
N-ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.29956 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.30684 259.6
[M+Na]+ 658.28878 261.0
[M-H]- 634.29228 268.7
[M+NH4]+ 653.33338 256.8
[M+K]+ 674.26272 255.8
[M+H-H2O]+ 618.29682 243.2
[M+HCOO]- 680.29776 267.3
[M+CH3COO]- 694.31341 261.5
[M+Na-2H]- 656.27423 254.1
[M]+ 635.29901 259.8
[M]- 635.30011 259.8
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.