CID 10940041

170161-27-0

Structural Information

Molecular Formula
C25H48N4O6
SMILES
CC(C)(C)OC(=O)N1CCCNCCN(CCCN(CC1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C25H48N4O6/c1-23(2,3)33-20(30)27-15-11-16-29(22(32)35-25(7,8)9)19-18-28(14-10-12-26-13-17-27)21(31)34-24(4,5)6/h26H,10-19H2,1-9H3
InChIKey
FIPOUUYFPSMVMX-UHFFFAOYSA-N
Compound name
tritert-butyl 1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

500.3574 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.36468 218.3
[M+Na]+ 523.34662 217.2
[M-H]- 499.35012 212.4
[M+NH4]+ 518.39122 216.7
[M+K]+ 539.32056 217.8
[M+H-H2O]+ 483.35466 214.0
[M+HCOO]- 545.35560 217.7
[M+CH3COO]- 559.37125 228.8
[M+Na-2H]- 521.33207 214.9
[M]+ 500.35685 212.9
[M]- 500.35795 212.9
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