CID 476835

13-[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9,13,17,21,25-heptazacyclononacosane

Structural Information

Molecular Formula
C34H76N10
SMILES
C1CCNCCCNCCCNCCCN(CCCNCCCNCCCNC1)CCCN2CCCNCCCNCCC2
InChI
InChI=1S/C34H76N10/c1-2-14-36-16-4-18-38-20-6-22-40-26-9-30-43(29-8-25-39-21-5-19-37-17-3-15-35-13-1)33-12-34-44-31-10-27-41-23-7-24-42-28-11-32-44/h35-42H,1-34H2
InChIKey
FUJLPOSUHRCYGM-UHFFFAOYSA-N
Compound name
13-[3-(1,5,9-triazacyclododec-1-yl)propyl]-1,5,9,13,17,21,25-heptazacyclononacosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.6254 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.63268 225.7
[M+Na]+ 647.61462 209.9
[M-H]- 623.61812 205.8
[M+NH4]+ 642.65922 202.3
[M+K]+ 663.58856 202.6
[M+H-H2O]+ 607.62266 215.4
[M+HCOO]- 669.62360 200.9
[M+CH3COO]- 683.63925 212.6
[M+Na-2H]- 645.60007 212.9
[M]+ 624.62485 184.0
[M]- 624.62595 184.0
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.