CID 3073049

N-(n'-tert-butoxycarbonyl-6-aminohexanoyl)benzoaza-15-crown-5

Structural Information

Molecular Formula
C25H40N2O7
SMILES
CC(C)(C)OC(=O)NCCCCCC(=O)N1CCOCCOC2=CC=CC=C2OCCOCC1
InChI
InChI=1S/C25H40N2O7/c1-25(2,3)34-24(29)26-12-8-4-5-11-23(28)27-13-15-30-17-19-32-21-9-6-7-10-22(21)33-20-18-31-16-14-27/h6-7,9-10H,4-5,8,11-20H2,1-3H3,(H,26,29)
InChIKey
FHUPUVSCUPRORM-UHFFFAOYSA-N
Compound name
tert-butyl N-[6-oxo-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.28354 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.29082 217.5
[M+Na]+ 503.27276 216.2
[M-H]- 479.27626 219.3
[M+NH4]+ 498.31736 215.4
[M+K]+ 519.24670 220.0
[M+H-H2O]+ 463.28080 212.4
[M+HCOO]- 525.28174 223.8
[M+CH3COO]- 539.29739 229.6
[M+Na-2H]- 501.25821 218.6
[M]+ 480.28299 216.0
[M]- 480.28409 216.0
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.