CID 154734900

Dtxsid00927389

Structural Information

Molecular Formula
C41H78N2O5
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC(=O)[C@@H]1CCCN1)NC(=O)CCCCCCCC=CCCCCCCCC)O)O
InChI
InChI=1S/C41H78N2O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-33-39(45)43-37(35-48-41(47)36-31-30-34-42-36)40(46)38(44)32-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,36-38,40,42,44,46H,3-16,19-35H2,1-2H3,(H,43,45)/t36-,37-,38+,40-/m0/s1
InChIKey
CYHKXDDQOVWZHJ-PKPHRPFPSA-N
Compound name
[(2S,3S,4R)-3,4-dihydroxy-2-(octadec-9-enoylamino)octadecyl] (2S)-pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.59106 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.59834 271.6
[M+Na]+ 701.58028 280.0
[M-H]- 677.58378 262.1
[M+NH4]+ 696.62488 272.5
[M+K]+ 717.55422 279.0
[M+H-H2O]+ 661.58832 271.0
[M+HCOO]- 723.58926 266.8
[M+CH3COO]- 737.60491 274.6
[M+Na-2H]- 699.56573 253.3
[M]+ 678.59051 266.6
[M]- 678.59161 266.6
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.