CID 496928

Acyclic urethane 19

Structural Information

Molecular Formula
C37H50N2O7
SMILES
C=CCCCCCCCC(C1=CC=CC=C1)OC(=O)N(CC=C)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O
InChI
InChI=1S/C37H50N2O7/c1-3-5-6-7-8-9-16-21-33(29-19-14-11-15-20-29)46-37(42)39(23-4-2)26-32(40)31(25-28-17-12-10-13-18-28)38-36(41)45-34-27-44-35-30(34)22-24-43-35/h3-4,10-15,17-20,30-35,40H,1-2,5-9,16,21-27H2,(H,38,41)/t30-,31-,32+,33?,34-,35+/m0/s1
InChIKey
PJIFMUQUMPZNDO-RCKZYGHQSA-N
Compound name
1-phenyldec-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

634.3618 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.36908 262.3
[M+Na]+ 657.35102 255.0
[M-H]- 633.35452 270.0
[M+NH4]+ 652.39562 262.3
[M+K]+ 673.32496 254.7
[M+H-H2O]+ 617.35906 252.8
[M+HCOO]- 679.36000 272.9
[M+CH3COO]- 693.37565 269.5
[M+Na-2H]- 655.33647 251.9
[M]+ 634.36125 265.5
[M]- 634.36235 265.5
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.