CID 474398

Chembl387240

Structural Information

Molecular Formula
C78H124N8O8
SMILES
CC(C)(C)OC(=O)N(CCCCCN1CCCN(CCN(CCCN(CC1)CCCCCN(CC2=CC=CC=C2)C(=O)OC(C)(C)C)CCCCCN(CC3=CC=CC=C3)C(=O)OC(C)(C)C)CCCCCN(CC4=CC=CC=C4)C(=O)OC(C)(C)C)CC5=CC=CC=C5
InChI
InChI=1S/C78H124N8O8/c1-75(2,3)91-71(87)83(63-67-39-21-13-22-40-67)55-33-17-29-47-79-51-37-52-81(49-31-19-35-57-85(73(89)93-77(7,8)9)65-69-43-25-15-26-44-69)61-62-82(50-32-20-36-58-86(74(90)94-78(10,11)12)66-70-45-27-16-28-46-70)54-38-53-80(60-59-79)48-30-18-34-56-84(72(88)92-76(4,5)6)64-68-41-23-14-24-42-68/h13-16,21-28,39-46H,17-20,29-38,47-66H2,1-12H3
InChIKey
LVUNREFHWXUDMC-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[5-[4,8,11-tris[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,4,8,11-tetrazacyclotetradec-1-yl]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1300.9542 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1301.9615 365.0
[M+Na]+ 1323.9434 373.1
[M-H]- 1299.9469 365.2
[M+NH4]+ 1318.9880 366.4
[M+K]+ 1339.9174 343.3
[M+H-H2O]+ 1283.9515 330.2
[M+HCOO]- 1345.9524 365.3
[M+CH3COO]- 1359.9681 374.4
[M+Na-2H]- 1321.9289 384.8
[M]+ 1300.9537 399.3
[M]- 1300.9547 399.3
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.