CID 393893

Nsc696853

Structural Information

Molecular Formula
C48H72N8O10
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)N2CCN(CC2)C(=O)OCC3=CC=CC=C3)CC(=O)OC(C)(C)C)CC(=O)N4CCN(CC4)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C48H72N8O10/c1-47(2,3)65-43(59)35-51-21-17-49(33-41(57)53-25-29-55(30-26-53)45(61)63-37-39-13-9-7-10-14-39)19-23-52(36-44(60)66-48(4,5)6)24-20-50(18-22-51)34-42(58)54-27-31-56(32-28-54)46(62)64-38-40-15-11-8-12-16-40/h7-16H,17-38H2,1-6H3
InChIKey
KGXSNQOZVFIMKQ-UHFFFAOYSA-N
Compound name
benzyl 4-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.5372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.54448 298.0
[M+Na]+ 943.52642 300.5
[M-H]- 919.52992 286.7
[M+NH4]+ 938.57102 294.0
[M+K]+ 959.50036 271.6
[M+H-H2O]+ 903.53446 265.7
[M+HCOO]- 965.53540 294.6
[M+CH3COO]- 979.55105 302.0
[M+Na-2H]- 941.51187 296.0
[M]+ 920.53665 308.6
[M]- 920.53775 308.6
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.