CID 71586766

Hb49xct029

Structural Information

Molecular Formula
C38H67NO5
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=CN=C(C(=C1OC(=O)CCCCCCCCCCCCCCC)O)C
InChI
InChI=1S/C38H67NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(40)43-34-32-39-33(3)37(42)38(34)44-36(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,42H,4-31H2,1-3H3
InChIKey
XQPZOTDPIYWJQZ-UHFFFAOYSA-N
Compound name
(4-hexadecanoyloxy-5-hydroxy-6-methyl-3-pyridinyl) hexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

617.50195 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.50923 251.2
[M+Na]+ 640.49117 258.2
[M-H]- 616.49467 238.0
[M+NH4]+ 635.53577 253.4
[M+K]+ 656.46511 256.5
[M+H-H2O]+ 600.49921 256.3
[M+HCOO]- 662.50015 261.3
[M+CH3COO]- 676.51580 268.1
[M+Na-2H]- 638.47662 235.6
[M]+ 617.50140 251.1
[M]- 617.50250 251.1
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.