CID 476834

9-[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9,13,17-pentazacyclohenicosane

Structural Information

Molecular Formula
C28H62N8
SMILES
C1CCNCCCNCCCN(CCCNCCCNC1)CCCN2CCCNCCCNCCC2
InChI
InChI=1S/C28H62N8/c1-2-12-30-14-4-16-32-20-7-24-35(23-6-19-31-15-3-13-29-11-1)27-10-28-36-25-8-21-33-17-5-18-34-22-9-26-36/h29-34H,1-28H2
InChIKey
DFIPRBPSGSXODQ-UHFFFAOYSA-N
Compound name
9-[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9,13,17-pentazacyclohenicosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.50974 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.51702 216.2
[M+Na]+ 533.49896 204.3
[M-H]- 509.50246 198.4
[M+NH4]+ 528.54356 200.4
[M+K]+ 549.47290 197.8
[M+H-H2O]+ 493.50700 206.8
[M+HCOO]- 555.50794 199.8
[M+CH3COO]- 569.52359 207.4
[M+Na-2H]- 531.48441 205.8
[M]+ 510.50919 180.6
[M]- 510.51029 180.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.