CID 5091450

13,20-dioxodotriacontanedioic acid

Structural Information

Molecular Formula
C32H58O6
SMILES
C(CCCCCC(=O)CCCCCCC(=O)CCCCCCCCCCCC(=O)O)CCCCCC(=O)O
InChI
InChI=1S/C32H58O6/c33-29(23-17-11-7-3-1-5-9-13-21-27-31(35)36)25-19-15-16-20-26-30(34)24-18-12-8-4-2-6-10-14-22-28-32(37)38/h1-28H2,(H,35,36)(H,37,38)
InChIKey
ADLDDXKFYNAGMK-UHFFFAOYSA-N
Compound name
13,20-dioxodotriacontanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.42334 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.43062 237.4
[M+Na]+ 561.41256 242.5
[M-H]- 537.41606 227.5
[M+NH4]+ 556.45716 240.0
[M+K]+ 577.38650 242.4
[M+H-H2O]+ 521.42060 237.6
[M+HCOO]- 583.42154 237.9
[M+CH3COO]- 597.43719 250.1
[M+Na-2H]- 559.39801 223.2
[M]+ 538.42279 235.9
[M]- 538.42389 235.9
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.