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

3
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

patents stripe