CID 480711

Schembl1601881

Structural Information

Molecular Formula
C38H45N3O14S
SMILES
CC(C)(CCCOC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C38H45N3O14S/c1-38(2,16-6-17-50-37(44)54-27-11-9-26(10-12-27)41(45)46)23-40(56(47,48)28-13-14-32-33(20-28)53-24-52-32)21-31(42)30(19-25-7-4-3-5-8-25)39-36(43)55-34-22-51-35-29(34)15-18-49-35/h3-5,7-14,20,29-31,34-35,42H,6,15-19,21-24H2,1-2H3,(H,39,43)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
LLAUELGSUDBIRT-DDRLJDNISA-N
Compound name
[5-[[(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]-4,4-dimethylpentyl] (4-nitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

799.2622 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.26948 266.8
[M+Na]+ 822.25142 270.8
[M-H]- 798.25492 273.9
[M+NH4]+ 817.29602 272.9
[M+K]+ 838.22536 277.3
[M+H-H2O]+ 782.25946 256.8
[M+HCOO]- 844.26040 273.6
[M+CH3COO]- 858.27605 284.2
[M+Na-2H]- 820.23687 292.4
[M]+ 799.26165 307.6
[M]- 799.26275 307.6
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

patents stripe