CID 480672

Methyl n-[2-[[6-[[(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]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethyl-hexyl]amino]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C36H50N4O12S
SMILES
CC(C)(CCCCNC(=O)CNC(=O)OC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C36H50N4O12S/c1-36(2,14-7-8-15-37-32(42)19-38-34(43)47-3)22-40(53(45,46)25-11-12-29-30(18-25)51-23-50-29)20-28(41)27(17-24-9-5-4-6-10-24)39-35(44)52-31-21-49-33-26(31)13-16-48-33/h4-6,9-12,18,26-28,31,33,41H,7-8,13-17,19-23H2,1-3H3,(H,37,42)(H,38,43)(H,39,44)/t26-,27-,28+,31-,33+/m0/s1
InChIKey
VDUPQCVXDVYVIU-BORWLFOTSA-N
Compound name
methyl N-[2-[[6-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-5,5-dimethylhexyl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.3146 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.32188 273.5
[M+Na]+ 785.30382 275.3
[M-H]- 761.30732 277.3
[M+NH4]+ 780.34842 277.3
[M+K]+ 801.27776 283.9
[M+H-H2O]+ 745.31186 261.8
[M+HCOO]- 807.31280 277.9
[M+CH3COO]- 821.32845 291.6
[M+Na-2H]- 783.28927 292.7
[M]+ 762.31405 300.7
[M]- 762.31515 300.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.