CID 52921771

36:6(5z,9z,12z,15z,18z,21z)(34me[s])

Structural Information

Molecular Formula
C37H62O2
SMILES
CC[C@H](C)CCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C\CCCC(=O)O
InChI
InChI=1S/C37H62O2/c1-3-36(2)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)39/h4,6-7,9-10,12-13,15,19,21,27,29,36H,3,5,8,11,14,16-18,20,22-26,28,30-35H2,1-2H3,(H,38,39)/b6-4-,9-7-,12-10-,15-13-,21-19-,29-27-/t36-/m0/s1
InChIKey
WZYYIDLMIGUSFJ-NZRYQGRQSA-N
Compound name
(5Z,9Z,12Z,15Z,18Z,21Z,34S)-34-methylhexatriaconta-5,9,12,15,18,21-hexaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.475 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.48228 242.1
[M+Na]+ 561.46422 250.4
[M-H]- 537.46772 228.0
[M+NH4]+ 556.50882 241.7
[M+K]+ 577.43816 249.9
[M+H-H2O]+ 521.47226 241.2
[M+HCOO]- 583.47320 249.9
[M+CH3COO]- 597.48885 252.3
[M+Na-2H]- 559.44967 228.4
[M]+ 538.47445 240.4
[M]- 538.47555 240.4
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.