CID 503771

Schembl673249

Structural Information

Molecular Formula
C28H54N8
SMILES
C1CCN(CCNCCNCCNC1)CC2=CC=C(C=C2)CN3CCCCNCCNCCNCC3
InChI
InChI=1S/C28H54N8/c1-3-21-35(23-19-33-17-15-31-13-11-29-9-1)25-27-5-7-28(8-6-27)26-36-22-4-2-10-30-12-14-32-16-18-34-20-24-36/h5-8,29-34H,1-4,9-26H2
InChIKey
BNXRQMCWXHZHTF-UHFFFAOYSA-N
Compound name
1-[[4-(1,4,7,10-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,7,10-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

502.44714 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.45442 213.3
[M+Na]+ 525.43636 204.6
[M-H]- 501.43986 198.0
[M+NH4]+ 520.48096 198.0
[M+K]+ 541.41030 196.3
[M+H-H2O]+ 485.44440 203.7
[M+HCOO]- 547.44534 199.9
[M+CH3COO]- 561.46099 206.2
[M+Na-2H]- 523.42181 205.3
[M]+ 502.44659 180.9
[M]- 502.44769 180.9
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

patents stripe