CID 53442807

6-carbamoyl-2,3-dioctadecylbenzoic acid

Structural Information

Molecular Formula
C44H79NO3
SMILES
CCCCCCCCCCCCCCCCCCC1=C(C(=C(C=C1)C(=O)N)C(=O)O)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-37-38-41(43(45)46)42(44(47)48)40(39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3,(H2,45,46)(H,47,48)
InChIKey
WBXUUAMKUGUMTA-UHFFFAOYSA-N
Compound name
6-carbamoyl-2,3-dioctadecylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

669.606 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.61328 267.7
[M+Na]+ 692.59522 274.4
[M-H]- 668.59872 252.1
[M+NH4]+ 687.63982 265.5
[M+K]+ 708.56916 274.9
[M+H-H2O]+ 652.60326 265.9
[M+HCOO]- 714.60420 272.1
[M+CH3COO]- 728.61985 284.6
[M+Na-2H]- 690.58067 249.5
[M]+ 669.60545 263.5
[M]- 669.60655 263.5
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