CID 76962897

N-methyl-3-(1-tetracyclo(6.6.2.02,7.09,14)hexadeca-2,4,6,9,11,13-hexaenyl)-n-(3-(1-tetracyclo(6.6.2.02,7.09,14)hexadeca-2,4,6,9,11,13-hexaenyl)propyl)propan-1-amine;hydrochloride

Structural Information

Molecular Formula
C39H41N
SMILES
CN(CCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)CCCC56CCC(C7=CC=CC=C75)C8=CC=CC=C68
InChI
InChI=1S/C39H41N/c1-40(26-10-22-38-24-20-28(30-12-2-6-16-34(30)38)31-13-3-7-17-35(31)38)27-11-23-39-25-21-29(32-14-4-8-18-36(32)39)33-15-5-9-19-37(33)39/h2-9,12-19,28-29H,10-11,20-27H2,1H3
InChIKey
HVHYXMFNMPIBAS-UHFFFAOYSA-N
Compound name
N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)-N-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.3239 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.33118 208.5
[M+Na]+ 546.31312 203.9
[M-H]- 522.31662 208.8
[M+NH4]+ 541.35772 222.3
[M+K]+ 562.28706 195.3
[M+H-H2O]+ 506.32116 185.7
[M+HCOO]- 568.32210 206.4
[M+CH3COO]- 582.33775 209.0
[M+Na-2H]- 544.29857 214.2
[M]+ 523.32335 207.4
[M]- 523.32445 207.4
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.