CID 54722209

4218-81-9

Structural Information

Molecular Formula
C38H68O8
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)OC(=O)CCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C38H68O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(40)44-31-32(39)36-35(42)37(38(43)46-36)45-34(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36,39,42H,3-31H2,1-2H3/t32-,36+/m0/s1
InChIKey
TUYRNAGGIJZRNM-LBHUVFDKSA-N
Compound name
[(2S)-2-[(2R)-4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1397
Patents

652.4914 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.49868 265.2
[M+Na]+ 675.48062 265.0
[M+NH4]+ 670.52522 264.9
[M+K]+ 691.45456 265.1
[M-H]- 651.48412 253.4
[M+Na-2H]- 673.46607 264.1
[M]+ 652.49085 262.0
[M]- 652.49195 262.0
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

patents stripe