CID 496930

1-cyclohexylbut-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-phenyl-butyl]-n-dec-9-enyl-carbamate

Structural Information

Molecular Formula
C38H58N2O7
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)OC(CC=C)C4CCCCC4
InChI
InChI=1S/C38H58N2O7/c1-3-5-6-7-8-9-10-17-24-40(38(43)47-34(18-4-2)30-21-15-12-16-22-30)27-33(41)32(26-29-19-13-11-14-20-29)39-37(42)46-35-28-45-36-31(35)23-25-44-36/h3-4,11,13-14,19-20,30-36,41H,1-2,5-10,12,15-18,21-28H2,(H,39,42)/t31-,32-,33+,34?,35-,36+/m0/s1
InChIKey
CATBDOFTYCMJJH-QUHHPGLWSA-N
Compound name
1-cyclohexylbut-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

654.4244 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.43168 266.9
[M+Na]+ 677.41362 256.5
[M-H]- 653.41712 272.9
[M+NH4]+ 672.45822 265.9
[M+K]+ 693.38756 256.2
[M+H-H2O]+ 637.42166 257.9
[M+HCOO]- 699.42260 272.9
[M+CH3COO]- 713.43825 273.6
[M+Na-2H]- 675.39907 253.8
[M]+ 654.42385 266.4
[M]- 654.42495 266.4
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.