CID 483568

Amd3544

Structural Information

Molecular Formula
C25H40N6
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCC3=CC=C(C=C3)N
InChI
InChI=1S/C25H40N6/c26-25-9-7-23(8-10-25)20-30-19-22-3-5-24(6-4-22)21-31-17-2-13-28-15-14-27-11-1-12-29-16-18-31/h3-10,27-30H,1-2,11-21,26H2
InChIKey
WRXILBMKDNKDQT-UHFFFAOYSA-N
Compound name
4-[[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

98
Patents

424.33145 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.33873 199.4
[M+Na]+ 447.32067 196.7
[M-H]- 423.32417 195.1
[M+NH4]+ 442.36527 196.8
[M+K]+ 463.29461 188.4
[M+H-H2O]+ 407.32871 189.8
[M+HCOO]- 469.32965 205.1
[M+CH3COO]- 483.34530 200.1
[M+Na-2H]- 445.30612 198.2
[M]+ 424.33090 180.1
[M]- 424.33200 180.1
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