CID 474400

1,1,4,8,11-pentakis{5-[benzyl(tert-butoxycarbonyl)amino]pentyl}-4,8,11-triaza-1-azoniacyclotetradecane

Structural Information

Molecular Formula
C95H150N9O10
SMILES
CC(C)(C)OC(=O)N(CCCCCN1CCCN(CC[N+](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)CCCCCN(CC5=CC=CC=C5)C(=O)OC(C)(C)C)CC6=CC=CC=C6
InChI
InChI=1S/C95H150N9O10/c1-91(2,3)110-86(105)99(76-81-48-26-16-27-49-81)64-39-21-36-58-96-61-46-62-98(60-38-23-41-66-101(88(107)112-93(7,8)9)78-83-52-30-18-31-53-83)71-75-104(72-44-24-42-67-102(89(108)113-94(10,11)12)79-84-54-32-19-33-55-84,73-45-25-43-68-103(90(109)114-95(13,14)15)80-85-56-34-20-35-57-85)74-47-63-97(70-69-96)59-37-22-40-65-100(87(106)111-92(4,5)6)77-82-50-28-17-29-51-82/h16-20,26-35,48-57H,21-25,36-47,58-80H2,1-15H3/q+1
InChIKey
QYQDSBXZUUHGLL-UHFFFAOYSA-N
Compound name
tert-butyl N-benzyl-N-[5-[1,4,8,11-tetrakis[5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,8,11-triaza-1-azoniacyclotetradec-1-yl]pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1577.1505 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1578.1578 370.4
[M+Na]+ 1600.1397 381.2
[M-H]- 1576.1432 373.7
[M+NH4]+ 1595.1843 374.2
[M+K]+ 1616.1137 349.2
[M+H-H2O]+ 1560.1478 336.7
[M+HCOO]- 1622.1487 372.8
[M+CH3COO]- 1636.1644 392.9
[M+Na-2H]- 1598.1252 399.2
[M]+ 1577.1500 419.4
[M]- 1577.1510 419.4
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.