CID 102316945

(z,29r)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid

Structural Information

Molecular Formula
C32H54O3
SMILES
CC(CCCCCCCCCCCC/C=C\C#CC(=O)O)CCCCCCCCCC[C@H](C#C)O
InChI
InChI=1S/C32H54O3/c1-3-31(33)28-24-20-16-13-12-15-19-23-27-30(2)26-22-18-14-10-8-6-4-5-7-9-11-17-21-25-29-32(34)35/h1,17,21,30-31,33H,4-16,18-20,22-24,26-28H2,2H3,(H,34,35)/b21-17-/t30?,31-/m0/s1
InChIKey
MYMNWIAYDLJMQH-OKBGSMQMSA-N
Compound name
(Z,29R)-29-hydroxy-18-methylhentriacont-4-en-2,30-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.4073 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.41458 210.1
[M+Na]+ 509.39652 212.9
[M-H]- 485.40002 206.8
[M+NH4]+ 504.44112 251.5
[M+K]+ 525.37046 206.2
[M+H-H2O]+ 469.40456 195.1
[M+HCOO]- 531.40550 254.7
[M+CH3COO]- 545.42115 245.8
[M+Na-2H]- 507.38197 202.0
[M]+ 486.40675 206.3
[M]- 486.40785 206.3
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

No patent data available for this compound.