CID 393896

Nsc696856

Structural Information

Molecular Formula
C50H55N5O10
SMILES
C1CN(CCN(CCN(CCN(CCN1C(=O)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C50H55N5O10/c56-46(61-36-41-16-6-1-7-17-41)51-26-28-52(47(57)62-37-42-18-8-2-9-19-42)30-32-54(49(59)64-39-44-22-12-4-13-23-44)34-35-55(50(60)65-40-45-24-14-5-15-25-45)33-31-53(29-27-51)48(58)63-38-43-20-10-3-11-21-43/h1-25H,26-40H2
InChIKey
DGWMPRZDZRYBQZ-UHFFFAOYSA-N
Compound name
pentabenzyl 1,4,7,10,13-pentazacyclopentadecane-1,4,7,10,13-pentacarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

885.3949 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.40218 272.0
[M+Na]+ 908.38412 261.7
[M-H]- 884.38762 277.3
[M+NH4]+ 903.42872 248.9
[M+K]+ 924.35806 261.2
[M+H-H2O]+ 868.39216 255.7
[M+HCOO]- 930.39310 270.2
[M+CH3COO]- 944.40875 289.6
[M+Na-2H]- 906.36957 264.9
[M]+ 885.39435 264.0
[M]- 885.39545 264.0
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.