CID 477106

Chembl1202230

Structural Information

Molecular Formula
C30H42N8
SMILES
C1CN(CCNCC2=CC=CC(=N2)CN1)CC3=CC=C(C=C3)CN4CCNCC5=NC(=CC=C5)CNCC4
InChI
InChI=1S/C30H42N8/c1-3-27-19-31-11-15-37(16-12-32-20-28(4-1)35-27)23-25-7-9-26(10-8-25)24-38-17-13-33-21-29-5-2-6-30(36-29)22-34-14-18-38/h1-10,31-34H,11-24H2
InChIKey
ZDOWXEHAIGESHP-UHFFFAOYSA-N
Compound name
6-[[4-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-ylmethyl)phenyl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

514.3533 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.36058 215.7
[M+Na]+ 537.34252 213.7
[M-H]- 513.34602 202.5
[M+NH4]+ 532.38712 204.6
[M+K]+ 553.31646 204.1
[M+H-H2O]+ 497.35056 205.7
[M+HCOO]- 559.35150 207.2
[M+CH3COO]- 573.36715 211.6
[M+Na-2H]- 535.32797 215.2
[M]+ 514.35275 195.0
[M]- 514.35385 195.0
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.