CID 171120551

Methyl nonacosa-14e,18e,22e,26e-tetraenoate

Structural Information

Molecular Formula
C30H52O2
SMILES
CC/C=C/CC/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C30H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32-2/h4-5,8-9,12-13,16-17H,3,6-7,10-11,14-15,18-29H2,1-2H3/b5-4+,9-8+,13-12+,17-16+
InChIKey
VTTQLJSVWSAULH-FFIJXKSSSA-N
Compound name
methyl (14E,18E,22E,26E)-nonacosa-14,18,22,26-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.39673 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.40401 225.4
[M+Na]+ 467.38595 224.3
[M-H]- 443.38945 209.9
[M+NH4]+ 462.43055 224.0
[M+K]+ 483.35989 216.2
[M+H-H2O]+ 427.39399 216.9
[M+HCOO]- 489.39493 236.9
[M+CH3COO]- 503.41058 236.1
[M+Na-2H]- 465.37140 218.8
[M]+ 444.39618 224.8
[M]- 444.39728 224.8
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.