CID 483570

Chembl478168

Structural Information

Molecular Formula
C25H39N5
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCC3=CC=CC=C3
InChI
InChI=1S/C25H39N5/c1-2-6-23(7-3-1)20-29-21-24-8-10-25(11-9-24)22-30-18-5-14-27-16-15-26-12-4-13-28-17-19-30/h1-3,6-11,26-29H,4-5,12-22H2
InChIKey
YRMKTQNDPSHONR-UHFFFAOYSA-N
Compound name
1-phenyl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

109
Patents

409.32056 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.32784 196.7
[M+Na]+ 432.30978 193.6
[M-H]- 408.31328 192.2
[M+NH4]+ 427.35438 194.8
[M+K]+ 448.28372 185.6
[M+H-H2O]+ 392.31782 186.7
[M+HCOO]- 454.31876 201.7
[M+CH3COO]- 468.33441 197.6
[M+Na-2H]- 430.29523 196.1
[M]+ 409.32001 178.2
[M]- 409.32111 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe