CID 460323

1,4-bis((1,4,7,10-tetraazacyclododecan-1-yl)methyl)benzene

Structural Information

Molecular Formula
C24H46N8
SMILES
C1CNCCN(CCNCCN1)CC2=CC=C(C=C2)CN3CCNCCNCCNCC3
InChI
InChI=1S/C24H46N8/c1-2-24(22-32-19-15-29-11-7-26-8-12-30-16-20-32)4-3-23(1)21-31-17-13-27-9-5-25-6-10-28-14-18-31/h1-4,25-30H,5-22H2
InChIKey
WPVKOBPYIJPLAE-UHFFFAOYSA-N
Compound name
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,7,10-tetrazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

446.38455 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.39183 204.6
[M+Na]+ 469.37377 198.5
[M-H]- 445.37727 188.9
[M+NH4]+ 464.41837 191.9
[M+K]+ 485.34771 190.2
[M+H-H2O]+ 429.38181 195.5
[M+HCOO]- 491.38275 194.0
[M+CH3COO]- 505.39840 199.3
[M+Na-2H]- 467.35922 198.5
[M]+ 446.38400 175.1
[M]- 446.38510 175.1
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