CID 496929

Acyclic urethane 22

Structural Information

Molecular Formula
C32H48N2O7
SMILES
C=CCCCCCCCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)C(=O)OCCC=C
InChI
InChI=1S/C32H48N2O7/c1-3-5-7-8-9-10-11-15-19-34(32(37)39-20-6-4-2)23-28(35)27(22-25-16-13-12-14-17-25)33-31(36)41-29-24-40-30-26(29)18-21-38-30/h3-4,12-14,16-17,26-30,35H,1-2,5-11,15,18-24H2,(H,33,36)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
NPUZVFNRPRNNSK-FVYAUOJASA-N
Compound name
but-3-enyl N-[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-N-dec-9-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.3461 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.35338 249.5
[M+Na]+ 595.33532 243.9
[M-H]- 571.33882 254.3
[M+NH4]+ 590.37992 252.9
[M+K]+ 611.30926 243.5
[M+H-H2O]+ 555.34336 241.0
[M+HCOO]- 617.34430 261.6
[M+CH3COO]- 631.35995 258.4
[M+Na-2H]- 593.32077 240.6
[M]+ 572.34555 254.4
[M]- 572.34665 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.