CID 71658902

(4z,16z,27e,29r)-29-hydroxyhentriaconta-4,16,27-trien-2,30-diynoic acid

Structural Information

Molecular Formula
C31H48O3
SMILES
C#C[C@@H](/C=C/CCCCCCCCC/C=C\CCCCCCCCCC/C=C\C#CC(=O)O)O
InChI
InChI=1S/C31H48O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,4,6,23,25-26,28,30,32H,3,5,7-22,24H2,(H,33,34)/b6-4-,25-23-,28-26+/t30-/m0/s1
InChIKey
GQTINRSAAWYFKQ-PJJOJYBGSA-N
Compound name
(4Z,16Z,27E,29R)-29-hydroxyhentriaconta-4,16,27-trien-2,30-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.36035 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 208.2
[M+Na]+ 491.34957 212.0
[M-H]- 467.35307 205.1
[M+NH4]+ 486.39417 243.4
[M+K]+ 507.32351 204.1
[M+H-H2O]+ 451.35761 193.2
[M+HCOO]- 513.35855 250.1
[M+CH3COO]- 527.37420 241.8
[M+Na-2H]- 489.33502 201.0
[M]+ 468.35980 203.6
[M]- 468.36090 203.6
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.