CID 393895

Nsc696855

Structural Information

Molecular Formula
C26H37N5O4
SMILES
C1CNCCN(CCNCCN(CCN1)C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C26H37N5O4/c32-25(34-21-23-7-3-1-4-8-23)30-17-13-27-11-12-28-14-18-31(20-16-29-15-19-30)26(33)35-22-24-9-5-2-6-10-24/h1-10,27-29H,11-22H2
InChIKey
VHURGJDXQYGKNG-UHFFFAOYSA-N
Compound name
dibenzyl 1,4,7,10,13-pentazacyclopentadecane-1,7-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.28455 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.29183 210.9
[M+Na]+ 506.27377 207.5
[M-H]- 482.27727 205.9
[M+NH4]+ 501.31837 204.4
[M+K]+ 522.24771 201.9
[M+H-H2O]+ 466.28181 200.5
[M+HCOO]- 528.28275 211.9
[M+CH3COO]- 542.29840 210.5
[M+Na-2H]- 504.25922 207.4
[M]+ 483.28400 195.2
[M]- 483.28510 195.2
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

No patent data available for this compound.