CID 497043

4-[2-ethoxycarbonyl-1-((3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-ethylamino]-butyric acid, ethyl ester

Structural Information

Molecular Formula
C19H33NO8
SMILES
CCOC(=O)CCCNC(CC(=O)OCC)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC
InChI
InChI=1S/C19H33NO8/c1-6-24-13(21)9-8-10-20-12(11-14(22)25-7-2)15-16(23-5)17-18(26-15)28-19(3,4)27-17/h12,15-18,20H,6-11H2,1-5H3/t12?,15-,16+,17-,18-/m1/s1
InChIKey
ZXQYETBRUVIUBP-FHNZIMOESA-N
Compound name
ethyl 4-[[1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.2206 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.22788 197.3
[M+Na]+ 426.20982 200.2
[M-H]- 402.21332 202.2
[M+NH4]+ 421.25442 210.2
[M+K]+ 442.18376 203.5
[M+H-H2O]+ 386.21786 193.7
[M+HCOO]- 448.21880 212.2
[M+CH3COO]- 462.23445 225.4
[M+Na-2H]- 424.19527 196.3
[M]+ 403.22005 207.3
[M]- 403.22115 207.3
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.