CID 480659

Ethyl n-[2-[[4-[[(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]-3,3-dimethyl-butyl]amino]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C35H48N4O12S
SMILES
CCOC(=O)NCC(=O)NCCC(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/C35H48N4O12S/c1-4-46-33(42)37-18-31(41)36-14-13-35(2,3)21-39(52(44,45)24-10-11-28-29(17-24)50-22-49-28)19-27(40)26(16-23-8-6-5-7-9-23)38-34(43)51-30-20-48-32-25(30)12-15-47-32/h5-11,17,25-27,30,32,40H,4,12-16,18-22H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
XYCQCKHNXYNZQX-LHUZQKNCSA-N
Compound name
ethyl N-[2-[[4-[[(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]-3,3-dimethylbutyl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.29895 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.30623 270.8
[M+Na]+ 771.28817 272.6
[M-H]- 747.29167 274.6
[M+NH4]+ 766.33277 274.6
[M+K]+ 787.26211 281.3
[M+H-H2O]+ 731.29621 259.2
[M+HCOO]- 793.29715 275.2
[M+CH3COO]- 807.31280 289.1
[M+Na-2H]- 769.27362 289.9
[M]+ 748.29840 297.9
[M]- 748.29950 297.9
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.