CID 171119520

Cer(d18:2/27:0)

Structural Information

Molecular Formula
C45H87NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C45H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h8,10,38,40,43-44,47-48H,3-7,9,11-37,39,41-42H2,1-2H3,(H,46,49)/b10-8-,40-38+/t43-,44+/m0/s1
InChIKey
VVFVBEHYHACPIE-QQHMVBJHSA-N
Compound name
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]heptacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.6686 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.67588 286.4
[M+Na]+ 712.65782 290.9
[M-H]- 688.66132 270.1
[M+NH4]+ 707.70242 283.5
[M+K]+ 728.63176 294.9
[M+H-H2O]+ 672.66586 282.8
[M+HCOO]- 734.66680 281.6
[M+CH3COO]- 748.68245 283.9
[M+Na-2H]- 710.64327 265.9
[M]+ 689.66805 281.3
[M]- 689.66915 281.3
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.