CID 482823

(2r,3s,4s,5r)-1-dodecyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol

Structural Information

Molecular Formula
C18H37NO4
SMILES
CCCCCCCCCCCCN1[C@@H]([C@@H]([C@H]([C@H]1CO)O)O)CO
InChI
InChI=1S/C18H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19-15(13-20)17(22)18(23)16(19)14-21/h15-18,20-23H,2-14H2,1H3/t15-,16-,17+,18+/m1/s1
InChIKey
ZRFQMIMHLXWTTL-BDXSIMOUSA-N
Compound name
(2R,3S,4S,5R)-1-dodecyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.27225 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.27953 186.5
[M+Na]+ 354.26147 189.4
[M-H]- 330.26497 181.8
[M+NH4]+ 349.30607 198.8
[M+K]+ 370.23541 184.5
[M+H-H2O]+ 314.26951 179.9
[M+HCOO]- 376.27045 199.2
[M+CH3COO]- 390.28610 204.7
[M+Na-2H]- 352.24692 181.3
[M]+ 331.27170 187.8
[M]- 331.27280 187.8
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.