CID 9543681

Dg(16:1/17:0/0:0)[iso2]

Structural Information

Molecular Formula
C36H68O5
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C36H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,34,37H,3-13,15,17-33H2,1-2H3/b16-14-/t34-/m0/s1
InChIKey
RCRXXXXIDYOQSK-KAXNKQQTSA-N
Compound name
[(2S)-1-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropan-2-yl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.50665 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.51393 254.3
[M+Na]+ 603.49587 259.4
[M-H]- 579.49937 240.9
[M+NH4]+ 598.54047 256.6
[M+K]+ 619.46981 260.5
[M+H-H2O]+ 563.50391 254.5
[M+HCOO]- 625.50485 256.9
[M+CH3COO]- 639.52050 259.8
[M+Na-2H]- 601.48132 238.4
[M]+ 580.50610 253.6
[M]- 580.50720 253.6
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.