CID 171117700

Urbanic acid

Structural Information

Molecular Formula
C29H56O2
SMILES
CCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C29H56O2/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/h6-7H,2-5,8-28H2,1H3,(H,30,31)/b7-6-
InChIKey
JBCIZJAJKPABCV-SREVYHEPSA-N
Compound name
(Z)-nonacos-23-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.42804 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.43532 225.7
[M+Na]+ 459.41726 223.3
[M-H]- 435.42076 220.2
[M+NH4]+ 454.46186 222.5
[M+K]+ 475.39120 216.3
[M+H-H2O]+ 419.42530 217.1
[M+HCOO]- 481.42624 234.7
[M+CH3COO]- 495.44189 235.4
[M+Na-2H]- 457.40271 218.9
[M]+ 436.42749 234.5
[M]- 436.42859 234.5
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.