CID 497036

Ethyl (3s)-3-[(4s,1r,3r,5r)-7,7-dimethyl-4-(phenylmethoxy)-2,6,8-trioxabicyclo[3.3.0]oct-3-yl]-3-(dodecylamino)propanoate3-((3ar,5r,6s,6ar)-6-benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-dodecylamino-propionic acid, ethyl ester

Structural Information

Molecular Formula
C31H51NO6
SMILES
CCCCCCCCCCCCNC(CC(=O)OCC)[C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OCC3=CC=CC=C3
InChI
InChI=1S/C31H51NO6/c1-5-7-8-9-10-11-12-13-14-18-21-32-25(22-26(33)34-6-2)27-28(35-23-24-19-16-15-17-20-24)29-30(36-27)38-31(3,4)37-29/h15-17,19-20,25,27-30,32H,5-14,18,21-23H2,1-4H3/t25?,27-,28+,29-,30-/m1/s1
InChIKey
KAMOMHGCSJNGGK-ZVGZIQSMSA-N
Compound name
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(dodecylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

533.37164 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.37892 241.5
[M+Na]+ 556.36086 240.7
[M-H]- 532.36436 247.8
[M+NH4]+ 551.40546 248.8
[M+K]+ 572.33480 240.2
[M+H-H2O]+ 516.36890 234.7
[M+HCOO]- 578.36984 254.1
[M+CH3COO]- 592.38549 251.6
[M+Na-2H]- 554.34631 236.0
[M]+ 533.37109 251.3
[M]- 533.37219 251.3
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.