CID 103019

13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione

Structural Information

Molecular Formula
C28H50N2O4
SMILES
CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C
InChI
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3
InChIKey
AMSCMASJCYVAIF-UHFFFAOYSA-N
Compound name
13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.37704 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.38432 213.4
[M+Na]+ 501.36626 195.0
[M-H]- 477.36976 183.1
[M+NH4]+ 496.41086 212.2
[M+K]+ 517.34020 198.5
[M+H-H2O]+ 461.37430 209.9
[M+HCOO]- 523.37524 186.8
[M+CH3COO]- 537.39089 201.3
[M+Na-2H]- 499.35171 208.5
[M]+ 478.37649 197.2
[M]- 478.37759 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.