CID 480371

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl-n-((1s,2r)-3-[5-([(2-amino-2-oxoethyl) amino] carbonylamino)-2,2-dimethylpentyl][(4-methoxyphenyl) sulfonyl] amino-1-benzyl-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C34H49N5O10S
SMILES
CC(C)(CCCNC(=O)NCC(=O)N)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=CC=C(C=C4)OC
InChI
InChI=1S/C34H49N5O10S/c1-34(2,15-7-16-36-32(42)37-19-30(35)41)22-39(50(44,45)25-12-10-24(46-3)11-13-25)20-28(40)27(18-23-8-5-4-6-9-23)38-33(43)49-29-21-48-31-26(29)14-17-47-31/h4-6,8-13,26-29,31,40H,7,14-22H2,1-3H3,(H2,35,41)(H,38,43)(H2,36,37,42)/t26-,27-,28+,29-,31+/m0/s1
InChIKey
FAWVVNQCPVLRFF-SQQOACJHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-[(2-amino-2-oxoethyl)carbamoylamino]-2,2-dimethylpentyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.32 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.32728 265.9
[M+Na]+ 742.30922 269.7
[M-H]- 718.31272 269.0
[M+NH4]+ 737.35382 269.9
[M+K]+ 758.28316 272.3
[M+H-H2O]+ 702.31726 249.7
[M+HCOO]- 764.31820 270.6
[M+CH3COO]- 778.33385 288.7
[M+Na-2H]- 740.29467 289.7
[M]+ 719.31945 297.1
[M]- 719.32055 297.1
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.