CID 497050

3-[(3ar,5r,6s,6ar)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoic acid

Structural Information

Molecular Formula
C27H51NO6
SMILES
CCCCCCCCCCCCCCCCNC(CC(=O)O)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC
InChI
InChI=1S/C27H51NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-21(20-22(29)30)23-24(31-4)25-26(32-23)34-27(2,3)33-25/h21,23-26,28H,5-20H2,1-4H3,(H,29,30)/t21?,23-,24+,25-,26-/m1/s1
InChIKey
WBTNUDCAORKYJQ-UGLONUFJSA-N
Compound name
3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(hexadecylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

485.37164 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.37892 230.3
[M+Na]+ 508.36086 229.5
[M-H]- 484.36436 232.0
[M+NH4]+ 503.40546 239.3
[M+K]+ 524.33480 229.0
[M+H-H2O]+ 468.36890 225.2
[M+HCOO]- 530.36984 241.3
[M+CH3COO]- 544.38549 242.7
[M+Na-2H]- 506.34631 225.1
[M]+ 485.37109 239.6
[M]- 485.37219 239.6
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.