CID 3010307

3-phenyl-n-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]aniline

Structural Information

Molecular Formula
C30H41N5
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNC3=CC=CC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H41N5/c1-2-7-28(8-3-1)29-9-4-10-30(23-29)34-24-26-11-13-27(14-12-26)25-35-21-6-17-32-19-18-31-15-5-16-33-20-22-35/h1-4,7-14,23,31-34H,5-6,15-22,24-25H2
InChIKey
DSCBMWWGFSXQHZ-UHFFFAOYSA-N
Compound name
3-phenyl-N-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.33618 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.34346 209.0
[M+Na]+ 494.32540 205.8
[M-H]- 470.32890 207.4
[M+NH4]+ 489.37000 204.1
[M+K]+ 510.29934 196.2
[M+H-H2O]+ 454.33344 197.8
[M+HCOO]- 516.33438 213.4
[M+CH3COO]- 530.35003 209.1
[M+Na-2H]- 492.31085 207.8
[M]+ 471.33563 189.9
[M]- 471.33673 189.9
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.