CID 464168

Amd3208

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC(=C(C=C2)CN3CCCNCCNCCCNCC3)C(=O)O

InChI

InChI=1S/C29H54N8O2/c38-29(39)28-23-26(24-36-19-3-11-32-15-13-30-7-1-9-34-17-21-36)5-6-27(28)25-37-20-4-12-33-16-14-31-8-2-10-35-18-22-37/h5-6,23,30-35H,1-4,7-22,24-25H2,(H,38,39)

InChIKey

HUWDOBZPYDAGQS-UHFFFAOYSA-N

Compound name

2,5-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 546.43695 Da
Monoisotopic Mass: -2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	547.44423	221.2
[M+Na]+	569.42617	212.3
[M-H]-	545.42967	205.5
[M+NH4]+	564.47077	203.7
[M+K]+	585.40011	204.5
[M+H-H2O]+	529.43421	212.8
[M+HCOO]-	591.43515	205.9
[M+CH3COO]-	605.45080	213.3
[M+Na-2H]-	567.41162	211.5
[M]+	546.43640	189.5
[M]-	546.43750	189.5

Literature stripe

Patent stripe