CID 454876

3,4,5-triaco 2phn pyran

Structural Information

Molecular Formula
C21H25NO9
SMILES
CCC(=O)C(=O)N(C1C(C(C(CO1)OC(=O)C)OC(=O)C)OC(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C21H25NO9/c1-5-16(26)20(27)22(15-9-7-6-8-10-15)21-19(31-14(4)25)18(30-13(3)24)17(11-28-21)29-12(2)23/h6-10,17-19,21H,5,11H2,1-4H3
InChIKey
GJFOUPHPEWIZFH-UHFFFAOYSA-N
Compound name
[4,5-diacetyloxy-6-[N-(2-oxobutanoyl)anilino]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.15292 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.16020 195.9
[M+Na]+ 458.14214 197.7
[M-H]- 434.14564 203.4
[M+NH4]+ 453.18674 203.4
[M+K]+ 474.11608 201.3
[M+H-H2O]+ 418.15018 187.3
[M+HCOO]- 480.15112 212.1
[M+CH3COO]- 494.16677 233.8
[M+Na-2H]- 456.12759 191.7
[M]+ 435.15237 201.8
[M]- 435.15347 201.8
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.