CID 9543778

Dg(17:1/21:0/0:0)[iso2]

Structural Information

Molecular Formula
C41H78O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,39,42H,3-15,17,19-38H2,1-2H3/b18-16-/t39-/m0/s1
InChIKey
PZVFWYDBSKQYKD-IQSBUCIISA-N
Compound name
[(2S)-1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.5849 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.59218 271.2
[M+Na]+ 673.57412 275.4
[M-H]- 649.57762 255.9
[M+NH4]+ 668.61872 273.3
[M+K]+ 689.54806 278.6
[M+H-H2O]+ 633.58216 270.8
[M+HCOO]- 695.58310 271.9
[M+CH3COO]- 709.59875 273.5
[M+Na-2H]- 671.55957 253.1
[M]+ 650.58435 270.4
[M]- 650.58545 270.4
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.