CID 6321052

Bdbm9177

Structural Information

Molecular Formula
C30H40N2O9S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)OC5CCCCC5
InChI
InChI=1S/C30H40N2O9S/c1-37-22-12-14-24(15-13-22)42(35,36)32(41-23-10-6-3-7-11-23)19-27(33)26(18-21-8-4-2-5-9-21)31-30(34)40-28-20-39-29-25(28)16-17-38-29/h2,4-5,8-9,12-15,23,25-29,33H,3,6-7,10-11,16-20H2,1H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
CNYITGDDPZUDMU-WNJKUOTESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2454 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.25268 231.8
[M+Na]+ 627.23462 227.0
[M-H]- 603.23812 243.5
[M+NH4]+ 622.27922 233.7
[M+K]+ 643.20856 230.3
[M+H-H2O]+ 587.24266 225.4
[M+HCOO]- 649.24360 238.6
[M+CH3COO]- 663.25925 257.5
[M+Na-2H]- 625.22007 229.4
[M]+ 604.24485 234.2
[M]- 604.24595 234.2
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.