CID 480367

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl-n-(1s,2r)-1-benzyl-2-hydroxy-4-[(4-methoxyphenyl) sulfonyl]-6,6-dimethyl-10.13-dioxo-4,9,11,14-tetraazapentadec-1-ylcarbamate

Structural Information

Molecular Formula
C34H49N5O11S
SMILES
CC(C)(CCNC(=O)NCC(=O)ONC)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/C34H49N5O11S/c1-34(2,15-16-36-32(42)37-19-30(41)50-35-3)22-39(51(44,45)25-12-10-24(46-4)11-13-25)20-28(40)27(18-23-8-6-5-7-9-23)38-33(43)49-29-21-48-31-26(29)14-17-47-31/h5-13,26-29,31,35,40H,14-22H2,1-4H3,(H,38,43)(H2,36,37,42)/t26-,27-,28+,29-,31+/m0/s1
InChIKey
NDFFXAWMHGAPCC-SQQOACJHSA-N
Compound name
methylamino 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]-(4-methoxyphenyl)sulfonylamino]-3,3-dimethylbutyl]carbamoylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.31494 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.32222 267.6
[M+Na]+ 758.30416 270.9
[M-H]- 734.30766 270.6
[M+NH4]+ 753.34876 271.3
[M+K]+ 774.27810 273.2
[M+H-H2O]+ 718.31220 251.4
[M+HCOO]- 780.31314 272.0
[M+CH3COO]- 794.32879 290.4
[M+Na-2H]- 756.28961 291.0
[M]+ 735.31439 297.5
[M]- 735.31549 297.5
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.