CID 393892

Nsc696852

Structural Information

Molecular Formula
C40H56N8O10
SMILES
C1CN(CCN(CCN(CCN1CC(=O)N2CCN(CC2)C(=O)OCC3=CC=CC=C3)CC(=O)O)CC(=O)N4CCN(CC4)C(=O)OCC5=CC=CC=C5)CC(=O)O
InChI
InChI=1S/C40H56N8O10/c49-35(45-19-23-47(24-20-45)39(55)57-31-33-7-3-1-4-8-33)27-41-11-15-43(29-37(51)52)17-13-42(14-18-44(16-12-41)30-38(53)54)28-36(50)46-21-25-48(26-22-46)40(56)58-32-34-9-5-2-6-10-34/h1-10H,11-32H2,(H,51,52)(H,53,54)
InChIKey
WMENSNNJIDJSEH-UHFFFAOYSA-N
Compound name
2-[7-(carboxymethyl)-4,10-bis[2-oxo-2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.4119 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.41918 277.1
[M+Na]+ 831.40112 277.8
[M-H]- 807.40462 264.0
[M+NH4]+ 826.44572 272.5
[M+K]+ 847.37506 253.2
[M+H-H2O]+ 791.40916 245.4
[M+HCOO]- 853.41010 273.5
[M+CH3COO]- 867.42575 281.9
[M+Na-2H]- 829.38657 274.7
[M]+ 808.41135 286.4
[M]- 808.41245 286.4
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.