CID 460360

Amd3390

Structural Information

Molecular Formula
C30H58N8
SMILES
C1CNCCNCCCN(CCNC1)CCC2=CC=C(C=C2)CCN3CCCNCCNCCCNCC3
InChI
InChI=1S/C30H58N8/c1-11-31-17-19-33-15-3-23-37(27-21-35-13-1)25-9-29-5-7-30(8-6-29)10-26-38-24-4-16-34-20-18-32-12-2-14-36-22-28-38/h5-8,31-36H,1-4,9-28H2
InChIKey
DXNNUTMXNRRZND-UHFFFAOYSA-N
Compound name
1-[2-[4-[2-(1,4,8,11-tetrazacyclotetradec-1-yl)ethyl]phenyl]ethyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

530.47845 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.48573 218.9
[M+Na]+ 553.46767 209.3
[M-H]- 529.47117 203.2
[M+NH4]+ 548.51227 202.5
[M+K]+ 569.44161 200.7
[M+H-H2O]+ 513.47571 209.0
[M+HCOO]- 575.47665 204.9
[M+CH3COO]- 589.49230 211.0
[M+Na-2H]- 551.45312 210.2
[M]+ 530.47790 187.0
[M]- 530.47900 187.0
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.