CID 4097613

10,12-nonacosadiynoic acid

Structural Information

Molecular Formula
C29H50O2
SMILES
CCCCCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChI
InChI=1S/C29H50O2/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/h2-16,21-28H2,1H3,(H,30,31)
InChIKey
LQESNAREESPTNY-UHFFFAOYSA-N
Compound name
nonacosa-10,12-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

430.38107 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 195.6
[M+Na]+ 453.37029 199.9
[M-H]- 429.37379 193.6
[M+NH4]+ 448.41489 202.3
[M+K]+ 469.34423 193.3
[M+H-H2O]+ 413.37833 180.8
[M+HCOO]- 475.37927 200.5
[M+CH3COO]- 489.39492 240.3
[M+Na-2H]- 451.35574 190.9
[M]+ 430.38052 193.0
[M]- 430.38162 193.0
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.