CID 171119556

Cer(t18:1(6oh)/18:0(2oh))

Structural Information

Molecular Formula
C36H71NO5
SMILES
CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C36H71NO5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-35(41)36(42)37-33(31-38)34(40)30-29-32(39)27-25-23-21-19-14-12-10-8-6-4-2/h29-30,32-35,38-41H,3-28,31H2,1-2H3,(H,37,42)/b30-29+/t32-,33+,34-,35?/m1/s1
InChIKey
LQERUXADCDOTFB-BAISLKRJSA-N
Compound name
2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.5332 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.54048 259.3
[M+Na]+ 620.52242 262.6
[M-H]- 596.52592 249.0
[M+NH4]+ 615.56702 256.4
[M+K]+ 636.49636 264.5
[M+H-H2O]+ 580.53046 255.8
[M+HCOO]- 642.53140 248.9
[M+CH3COO]- 656.54705 260.9
[M+Na-2H]- 618.50787 241.1
[M]+ 597.53265 252.5
[M]- 597.53375 252.5
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.