CID 6448204

1,2-dimethyl-1,2-ethanediyl 9,12,15-octadecatrienoate

Structural Information

Molecular Formula
C40H66O4
SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(C(OC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)C)C
InChI
InChI=1S/C40H66O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41)43-37(3)38(4)44-40(42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,37-38H,5-6,11-12,17-18,23-36H2,1-4H3/b9-7+,10-8+,15-13+,16-14+,21-19+,22-20+
InChIKey
GUBLMNXUBABCAN-LCTBMWLOSA-N
Compound name
3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxybutan-2-yl (9E,12E,15E)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.4961 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.50338 255.9
[M+Na]+ 633.48532 265.4
[M-H]- 609.48882 246.4
[M+NH4]+ 628.52992 262.9
[M+K]+ 649.45926 266.4
[M+H-H2O]+ 593.49336 257.5
[M+HCOO]- 655.49430 260.6
[M+CH3COO]- 669.50995 266.0
[M+Na-2H]- 631.47077 242.7
[M]+ 610.49555 255.5
[M]- 610.49665 255.5
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.