CID 13828363

Nonacosanedioic acid

Structural Information

Molecular Formula
C29H56O4
SMILES
C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C29H56O4/c30-28(31)26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(32)33/h1-27H2,(H,30,31)(H,32,33)
InChIKey
BHZDBSUDGBEJDI-UHFFFAOYSA-N
Compound name
nonacosanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

331
Patents

468.41785 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.42513 228.4
[M+Na]+ 491.40707 232.9
[M-H]- 467.41057 214.0
[M+NH4]+ 486.45167 225.8
[M+K]+ 507.38101 231.5
[M+H-H2O]+ 451.41511 222.8
[M+HCOO]- 513.41605 233.2
[M+CH3COO]- 527.43170 237.8
[M+Na-2H]- 489.39252 214.0
[M]+ 468.41730 226.9
[M]- 468.41840 226.9
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