CID 503777

Amd3526

Structural Information

Molecular Formula
C28H44N6
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C28H44N6/c1-2-6-28(7-3-1)34-22-20-33(21-23-34)25-27-10-8-26(9-11-27)24-32-18-5-14-30-16-15-29-12-4-13-31-17-19-32/h1-3,6-11,29-31H,4-5,12-25H2
InChIKey
CSQCRSCNKGLPKR-UHFFFAOYSA-N
Compound name
1-[[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

464.36273 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.37001 212.4
[M+Na]+ 487.35195 208.0
[M-H]- 463.35545 207.4
[M+NH4]+ 482.39655 205.2
[M+K]+ 503.32589 198.7
[M+H-H2O]+ 447.35999 199.4
[M+HCOO]- 509.36093 209.5
[M+CH3COO]- 523.37658 210.5
[M+Na-2H]- 485.33740 207.8
[M]+ 464.36218 190.2
[M]- 464.36328 190.2
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