CID 3073064

145611-62-7

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]+ 594.374876 248.5
[M+Na]+ 616.356818 243.0
[M-H]- 592.360324 249.3
[M+NH4]+ 611.401423 241.0
[M+K]+ 632.330758 247.7
[M+H-H2O]+ 576.364860 242.8
[M+HCOO]- 638.365801 251.2
[M+CH3COO]- 652.381451 255.9
[M+Na-2H]- 614.342266 244.7
[M]+ 593.36705142 247.2
[M]- 593.36814858 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.