CID 9543718

Dg(36:1)

Structural Information

Molecular Formula
C39H74O5
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C39H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h16,18,37,40H,3-15,17,19-36H2,1-2H3/b18-16-/t37-/m0/s1
InChIKey
SPAMSGQPVCZWLT-GXSMICNGSA-N
Compound name
[(2S)-1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.55365 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.56093 264.5
[M+Na]+ 645.54287 269.1
[M-H]- 621.54637 250.0
[M+NH4]+ 640.58747 266.7
[M+K]+ 661.51681 271.4
[M+H-H2O]+ 605.55091 264.3
[M+HCOO]- 667.55185 266.0
[M+CH3COO]- 681.56750 268.1
[M+Na-2H]- 643.52832 247.3
[M]+ 622.55310 263.7
[M]- 622.55420 263.7
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.