CID 496927

Acyclic urethane 13

Structural Information

Molecular Formula
C31H46N2O7
SMILES
C=CCCCCCCCCOC(=O)N(CC=C)C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O
InChI
InChI=1S/C31H46N2O7/c1-3-5-6-7-8-9-10-14-19-38-31(36)33(18-4-2)22-27(34)26(21-24-15-12-11-13-16-24)32-30(35)40-28-23-39-29-25(28)17-20-37-29/h3-4,11-13,15-16,25-29,34H,1-2,5-10,14,17-23H2,(H,32,35)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
YCRORUJANKXFGD-WNJKUOTESA-N
Compound name
dec-9-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-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.3305 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.33778 245.2
[M+Na]+ 581.31972 240.0
[M-H]- 557.32322 250.2
[M+NH4]+ 576.36432 249.2
[M+K]+ 597.29366 239.8
[M+H-H2O]+ 541.32776 236.8
[M+HCOO]- 603.32870 257.6
[M+CH3COO]- 617.34435 255.6
[M+Na-2H]- 579.30517 236.8
[M]+ 558.32995 249.8
[M]- 558.33105 249.8
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.