CID 503769

Schembl29823433

Structural Information

Molecular Formula
C34H56N10
SMILES
C1CNCCNCCCN(CCNC1)CC2=NC3=C(C=CC4=C3N=C(C=C4)CN5CCCNCCNCCCNCC5)C=C2
InChI
InChI=1S/C34H56N10/c1-11-35-17-19-37-15-3-23-43(25-21-39-13-1)27-31-9-7-29-5-6-30-8-10-32(42-34(30)33(29)41-31)28-44-24-4-16-38-20-18-36-12-2-14-40-22-26-44/h5-10,35-40H,1-4,11-28H2
InChIKey
PMLZIXDTICSVTR-UHFFFAOYSA-N
Compound name
2,9-bis(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)-1,10-phenanthroline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

604.46893 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.47621 227.5
[M+Na]+ 627.45815 221.2
[M-H]- 603.46165 212.8
[M+NH4]+ 622.50275 208.2
[M+K]+ 643.43209 210.1
[M+H-H2O]+ 587.46619 216.2
[M+HCOO]- 649.46713 210.8
[M+CH3COO]- 663.48278 219.1
[M+Na-2H]- 625.44360 222.3
[M]+ 604.46838 198.2
[M]- 604.46948 198.2
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