CID 3056555

N-dodecyl-3,6-endoxohexahydro-phthalamic acid

Structural Information

Molecular Formula
C20H35NO4
SMILES
CCCCCCCCCCCCNC(=O)C1C2CCC(C1C(=O)O)O2
InChI
InChI=1S/C20H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-21-19(22)17-15-12-13-16(25-15)18(17)20(23)24/h15-18H,2-14H2,1H3,(H,21,22)(H,23,24)
InChIKey
AQAASXAXUUOAFW-UHFFFAOYSA-N
Compound name
3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

353.25662 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.26390 194.1
[M+Na]+ 376.24584 195.3
[M-H]- 352.24934 194.1
[M+NH4]+ 371.29044 209.7
[M+K]+ 392.21978 192.7
[M+H-H2O]+ 336.25388 188.5
[M+HCOO]- 398.25482 209.1
[M+CH3COO]- 412.27047 216.6
[M+Na-2H]- 374.23129 190.4
[M]+ 353.25607 197.4
[M]- 353.25717 197.4
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

patents stripe