CID 480673

Ethyl 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
C37H52N4O12S
SMILES
CCOC(=O)NCC(=O)NCCCCC(C)(C)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/C37H52N4O12S/c1-4-48-35(44)39-20-33(43)38-16-9-8-15-37(2,3)23-41(54(46,47)26-12-13-30-31(19-26)52-24-51-30)21-29(42)28(18-25-10-6-5-7-11-25)40-36(45)53-32-22-50-34-27(32)14-17-49-34/h5-7,10-13,19,27-29,32,34,42H,4,8-9,14-18,20-24H2,1-3H3,(H,38,43)(H,39,44)(H,40,45)/t27-,28-,29+,32-,34+/m0/s1
InChIKey
GMAGDLKWESMDOW-NKXYWIOLSA-N
Compound name
ethyl 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

776.33026 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.33754 276.2
[M+Na]+ 799.31948 278.0
[M-H]- 775.32298 280.0
[M+NH4]+ 794.36408 280.0
[M+K]+ 815.29342 286.4
[M+H-H2O]+ 759.32752 264.4
[M+HCOO]- 821.32846 280.5
[M+CH3COO]- 835.34411 294.1
[M+Na-2H]- 797.30493 295.5
[M]+ 776.32971 303.4
[M]- 776.33081 303.4
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.