CID 474399

Chembl409957

Structural Information

Molecular Formula
C79H126N8O8
SMILES
CC(C)(C)OC(=O)N(CCCCCN1CCCN(CCCN(CCN(CCC1)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/C79H126N8O8/c1-76(2,3)92-72(88)84(64-68-40-21-13-22-41-68)58-33-17-29-48-80-52-37-53-81(49-30-18-34-59-85(73(89)93-77(4,5)6)65-69-42-23-14-24-43-69)55-39-57-83(51-32-20-36-61-87(75(91)95-79(10,11)12)67-71-46-27-16-28-47-71)63-62-82(56-38-54-80)50-31-19-35-60-86(74(90)94-78(7,8)9)66-70-44-25-15-26-45-70/h13-16,21-28,40-47H,17-20,29-39,48-67H2,1-12H3
InChIKey
MPZVQBGNCJBMIF-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[5-[1,4,12-tris[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,4,8,12-tetrazacyclopentadec-8-yl]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1314.9698 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1315.9771 366.4
[M+Na]+ 1337.9590 374.4
[M-H]- 1313.9625 366.6
[M+NH4]+ 1333.0036 367.7
[M+K]+ 1353.9330 344.6
[M+H-H2O]+ 1297.9671 331.0
[M+HCOO]- 1359.9680 366.6
[M+CH3COO]- 1373.9837 375.2
[M+Na-2H]- 1335.9445 386.1
[M]+ 1314.9693 400.4
[M]- 1314.9703 400.4
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.