CID 464169

Amd3209

Structural Information

Molecular Formula
C30H56N8O2
SMILES
COC(=O)C1=C(C=CC(=C1)CN2CCCNCCNCCCNCC2)CN3CCCNCCNCCCNCC3
InChI
InChI=1S/C30H56N8O2/c1-40-30(39)29-24-27(25-37-20-4-12-33-16-14-31-8-2-10-35-18-22-37)6-7-28(29)26-38-21-5-13-34-17-15-32-9-3-11-36-19-23-38/h6-7,24,31-36H,2-5,8-23,25-26H2,1H3
InChIKey
ZRSLNKVAEMYCMV-UHFFFAOYSA-N
Compound name
methyl 2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

560.45264 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.45992 224.5
[M+Na]+ 583.44186 215.5
[M-H]- 559.44536 209.7
[M+NH4]+ 578.48646 207.0
[M+K]+ 599.41580 208.2
[M+H-H2O]+ 543.44990 215.5
[M+HCOO]- 605.45084 210.2
[M+CH3COO]- 619.46649 216.7
[M+Na-2H]- 581.42731 214.6
[M]+ 560.45209 194.4
[M]- 560.45319 194.4
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