CID 474401

1,4,8,8,12-pentakis{5-[benzyl(tert-butoxycarbonyl)amino]pentyl}-1,4,12-triaza-8-azoniacyclopentadecane

Structural Information

Molecular Formula
C96H152N9O10
SMILES
CC(C)(C)OC(=O)N(CCCCCN1CCCN(CCN(CCC[N+](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)CCCCCN(CC5=CC=CC=C5)C(=O)OC(C)(C)C)CC6=CC=CC=C6
InChI
InChI=1S/C96H152N9O10/c1-92(2,3)111-87(106)100(77-82-49-26-16-27-50-82)66-39-21-36-59-97-62-46-63-98(60-37-22-40-67-101(88(107)112-93(4,5)6)78-83-51-28-17-29-52-83)71-72-99(61-38-23-41-68-102(89(108)113-94(7,8)9)79-84-53-30-18-31-54-84)65-48-76-105(75-47-64-97,73-44-24-42-69-103(90(109)114-95(10,11)12)80-85-55-32-19-33-56-85)74-45-25-43-70-104(91(110)115-96(13,14)15)81-86-57-34-20-35-58-86/h16-20,26-35,49-58H,21-25,36-48,59-81H2,1-15H3/q+1
InChIKey
IWHDDFZILAHXAY-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[5-[1,4,8,12-tetrakis[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,4,12-triaza-8-azoniacyclopentadec-8-yl]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1591.1663 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1592.1736 371.2
[M+Na]+ 1614.1555 381.9
[M-H]- 1590.1590 374.5
[M+NH4]+ 1609.2001 374.9
[M+K]+ 1630.1295 349.9
[M+H-H2O]+ 1574.1636 337.1
[M+HCOO]- 1636.1645 373.4
[M+CH3COO]- 1650.1802 393.4
[M+Na-2H]- 1612.1410 399.9
[M]+ 1591.1658 419.9
[M]- 1591.1668 419.9
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.