CID 482825

Bis[[(2r,3s,4s,5r)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl] carbonate

Structural Information

Molecular Formula
C37H72N2O9
SMILES
CCCCCCCCCCCCN1[C@@H]([C@@H]([C@H]([C@H]1COC(=O)OC[C@@H]2[C@@H]([C@H]([C@H](N2CCCCCCCCCCCC)CO)O)O)O)O)CO
InChI
InChI=1S/C37H72N2O9/c1-3-5-7-9-11-13-15-17-19-21-23-38-29(25-40)33(42)35(44)31(38)27-47-37(46)48-28-32-36(45)34(43)30(26-41)39(32)24-22-20-18-16-14-12-10-8-6-4-2/h29-36,40-45H,3-28H2,1-2H3/t29-,30-,31-,32-,33+,34+,35+,36+/m1/s1
InChIKey
GHMWPXIIPBYNPD-WRRUDTOOSA-N
Compound name
bis[[(2R,3S,4S,5R)-1-dodecyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.5238 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.53108 276.5
[M+Na]+ 711.51302 279.3
[M-H]- 687.51652 265.3
[M+NH4]+ 706.55762 270.6
[M+K]+ 727.48696 275.4
[M+H-H2O]+ 671.52106 262.5
[M+HCOO]- 733.52200 283.6
[M+CH3COO]- 747.53765 268.9
[M+Na-2H]- 709.49847 252.7
[M]+ 688.52325 271.0
[M]- 688.52435 271.0
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.