CID 363224

Nsc627966

Structural Information

Molecular Formula
C20H28N2O7
SMILES
CCOC(=O)CNC1C(C(OC2C1OC(OC2)C3=CC=CC=C3)OC)NC(=O)C
InChI
InChI=1S/C20H28N2O7/c1-4-26-15(24)10-21-16-17(22-12(2)23)20(25-3)28-14-11-27-19(29-18(14)16)13-8-6-5-7-9-13/h5-9,14,16-21H,4,10-11H2,1-3H3,(H,22,23)
InChIKey
CMWLJXGREFYGQC-UHFFFAOYSA-N
Compound name
ethyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.18964 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.19692 199.4
[M+Na]+ 431.17886 201.2
[M-H]- 407.18236 207.2
[M+NH4]+ 426.22346 205.7
[M+K]+ 447.15280 203.5
[M+H-H2O]+ 391.18690 189.9
[M+HCOO]- 453.18784 212.9
[M+CH3COO]- 467.20349 230.2
[M+Na-2H]- 429.16431 200.9
[M]+ 408.18909 201.6
[M]- 408.19019 201.6
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

No patent data available for this compound.