CID 3072362

142300-97-8

Structural Information

Molecular Formula
C21H30N6O
SMILES
CN(C)CCCN1C2=C(C3=C(C=CC=N3)N(C1=O)CCCN(C)C)N=CC=C2
InChI
InChI=1S/C21H30N6O/c1-24(2)13-7-15-26-17-9-5-11-22-19(17)20-18(10-6-12-23-20)27(21(26)28)16-8-14-25(3)4/h5-6,9-12H,7-8,13-16H2,1-4H3
InChIKey
KWGWJPRLJYIBON-UHFFFAOYSA-N
Compound name
8,10-bis[3-(dimethylamino)propyl]-3,8,10,15-tetrazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.2481 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.25538 195.4
[M+Na]+ 405.23732 201.5
[M-H]- 381.24082 199.1
[M+NH4]+ 400.28192 204.5
[M+K]+ 421.21126 202.0
[M+H-H2O]+ 365.24536 183.1
[M+HCOO]- 427.24630 211.9
[M+CH3COO]- 441.26195 234.3
[M+Na-2H]- 403.22277 199.4
[M]+ 382.24755 197.8
[M]- 382.24865 197.8
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.