CID 12011835

Distearyl phthalamic acid

Structural Information

Molecular Formula
C44H79NO3
SMILES
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C44H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-45(43(46)41-37-33-34-38-42(41)44(47)48)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-40H2,1-2H3,(H,47,48)
InChIKey
QWZDGDRJLIDZKT-UHFFFAOYSA-N
Compound name
2-(dioctadecylcarbamoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

116
Patents

669.606 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.61328 270.0
[M+Na]+ 692.59522 278.6
[M-H]- 668.59872 255.8
[M+NH4]+ 687.63982 272.2
[M+K]+ 708.56916 279.0
[M+H-H2O]+ 652.60326 270.8
[M+HCOO]- 714.60420 274.2
[M+CH3COO]- 728.61985 285.0
[M+Na-2H]- 690.58067 253.4
[M]+ 669.60545 268.2
[M]- 669.60655 268.2
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