CID 10625098

(4z,15z,29e,31r)-31-hydroxytritriaconta-4,15,29-trien-2,32-diynoic acid

Structural Information

Molecular Formula
C33H52O3
SMILES
C#C[C@@H](/C=C/CCCCCCCCCCCC/C=C\CCCCCCCCC/C=C\C#CC(=O)O)O
InChI
InChI=1S/C33H52O3/c1-2-32(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33(35)36/h1,3,5,25,27-28,30,32,34H,4,6-24,26H2,(H,35,36)/b5-3-,27-25-,30-28+/t32-/m0/s1
InChIKey
UCUHATMHJUEPHQ-IRHUJQJUSA-N
Compound name
(4Z,15Z,29E,31R)-31-hydroxytritriaconta-4,15,29-trien-2,32-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.39163 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.39891 212.9
[M+Na]+ 519.38085 216.1
[M-H]- 495.38435 209.6
[M+NH4]+ 514.42545 248.6
[M+K]+ 535.35479 208.0
[M+H-H2O]+ 479.38889 197.8
[M+HCOO]- 541.38983 254.8
[M+CH3COO]- 555.40548 245.5
[M+Na-2H]- 517.36630 205.1
[M]+ 496.39108 208.7
[M]- 496.39218 208.7
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.