CID 489905

(5ar,6s,7r,8r,9ar)-6,7-dibenzyloxy-1,3-dimethyl-8-(phenoxymethyl)-6,7,8,9a-tetrahydro-5ah-pyrano[[?]:[?]][1,4]oxathiino[[?]]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C32H32N2O7S
SMILES
CN1C2=C(C(=O)N(C1=O)C)S[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O2)COC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C32H32N2O7S/c1-33-29(35)28-30(34(2)32(33)36)41-31-27(42-28)26(39-19-22-14-8-4-9-15-22)25(38-18-21-12-6-3-7-13-21)24(40-31)20-37-23-16-10-5-11-17-23/h3-17,24-27,31H,18-20H2,1-2H3/t24-,25-,26+,27-,31-/m1/s1
InChIKey
KVVMIPPPSQJCCO-HBXVOGJASA-N
Compound name
(1R,10R,11S,12R,13R)-4,6-dimethyl-13-(phenoxymethyl)-11,12-bis(phenylmethoxy)-2,14-dioxa-9-thia-4,6-diazatricyclo[8.4.0.03,8]tetradec-3(8)-ene-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

588.193 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.20028 241.4
[M+Na]+ 611.18222 246.9
[M-H]- 587.18572 252.7
[M+NH4]+ 606.22682 240.2
[M+K]+ 627.15616 244.1
[M+H-H2O]+ 571.19026 226.8
[M+HCOO]- 633.19120 247.6
[M+CH3COO]- 647.20685 246.2
[M+Na-2H]- 609.16767 240.8
[M]+ 588.19245 247.5
[M]- 588.19355 247.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.