CID 496931

{(2r,3s)-3-[(3r,3as,6ar)-(hexahydro-furo[2,3-b]furan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenyl-butyl}-hex-5-enyl-carbamic acid ,1-cyclohexyl-non-8-enyl ester

Structural Information

Molecular Formula
C39H60N2O7
SMILES
C=CCCCCCCC(C1CCCCC1)OC(=O)N(CCCCC=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/C39H60N2O7/c1-3-5-7-9-10-17-23-35(31-21-15-12-16-22-31)48-39(44)41(25-18-8-6-4-2)28-34(42)33(27-30-19-13-11-14-20-30)40-38(43)47-36-29-46-37-32(36)24-26-45-37/h3-4,11,13-14,19-20,31-37,42H,1-2,5-10,12,15-18,21-29H2,(H,40,43)/t32-,33-,34+,35?,36-,37+/m0/s1
InChIKey
OMRYYALIXVYPBV-CXFRYXSWSA-N
Compound name
1-cyclohexylnon-8-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-hex-5-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.44006 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.44734 271.0
[M+Na]+ 691.42928 260.1
[M-H]- 667.43278 276.7
[M+NH4]+ 686.47388 269.4
[M+K]+ 707.40322 259.7
[M+H-H2O]+ 651.43732 261.8
[M+HCOO]- 713.43826 276.6
[M+CH3COO]- 727.45391 276.3
[M+Na-2H]- 689.41473 257.4
[M]+ 668.43951 270.7
[M]- 668.44061 270.7
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.