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

81
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

literature stripe

Patent stripe

patents stripe