CID 52921805

21z,24z,27z,30z-hexatriacontatetraenoic acid

Structural Information

Molecular Formula
C36H64O2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C36H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-35H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-
InChIKey
PEMVOZOAPAFWKW-DOFZRALJSA-N
Compound name
(21Z,24Z,27Z,30Z)-hexatriaconta-21,24,27,30-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

528.49066 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.49794 243.6
[M+Na]+ 551.47988 250.3
[M-H]- 527.48338 226.6
[M+NH4]+ 546.52448 240.9
[M+K]+ 567.45382 249.8
[M+H-H2O]+ 511.48792 242.1
[M+HCOO]- 573.48886 252.3
[M+CH3COO]- 587.50451 251.5
[M+Na-2H]- 549.46533 228.5
[M]+ 528.49011 242.3
[M]- 528.49121 242.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe