CID 3073064

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

Structural Information

Molecular Formula
C31H51N3O8
SMILES
CC(C)C[C@@H](C(=O)NCCCCCC(=O)N1CCOCCOC2=CC=CC=C2OCCOCC1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H51N3O8/c1-24(2)23-25(33-30(37)42-31(3,4)5)29(36)32-14-10-6-7-13-28(35)34-15-17-38-19-21-40-26-11-8-9-12-27(26)41-22-20-39-18-16-34/h8-9,11-12,24-25H,6-7,10,13-23H2,1-5H3,(H,32,36)(H,33,37)/t25-/m0/s1
InChIKey
UMVJOKMUUYBAEG-VWLOTQADSA-N
Compound name
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[[6-oxo-6-(2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(19),15,17-trien-8-yl)hexyl]amino]pentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.3676 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.37488 248.5
[M+Na]+ 616.35682 243.0
[M-H]- 592.36032 249.3
[M+NH4]+ 611.40142 241.0
[M+K]+ 632.33076 247.7
[M+H-H2O]+ 576.36486 242.8
[M+HCOO]- 638.36580 251.2
[M+CH3COO]- 652.38145 255.9
[M+Na-2H]- 614.34227 244.7
[M]+ 593.36705 247.2
[M]- 593.36815 247.2
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.