CID 168266244

Gum mastic

Structural Information

Molecular Formula
C37H66O9
SMILES
CCCCCCCCCCCCCC(=O)OCC(COC(=O)C=CC(=O)OCCO)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C37H66O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-34(39)44-31-33(32-45-36(41)28-27-35(40)43-30-29-38)46-37(42)26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,33,38H,3-26,29-32H2,1-2H3
InChIKey
WAQURKKTDYDZBF-UHFFFAOYSA-N
Compound name
4-O-[2,3-di(tetradecanoyloxy)propyl] 1-O-(2-hydroxyethyl) but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

156
References

0
Patents

654.4707 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.47798 265.7
[M+Na]+ 677.45992 270.7
[M-H]- 653.46342 259.2
[M+NH4]+ 672.50452 274.8
[M+K]+ 693.43386 272.0
[M+H-H2O]+ 637.46796 267.6
[M+HCOO]- 699.46890 264.8
[M+CH3COO]- 713.48455 268.3
[M+Na-2H]- 675.44537 249.9
[M]+ 654.47015 266.2
[M]- 654.47125 266.2
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.