CID 3023708

6-(dioctadecylamino)-6-oxohexanoic acid

Structural Information

Molecular Formula
C42H83NO3
SMILES
CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCCCC(=O)O
InChI
InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-43(41(44)37-33-34-38-42(45)46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3,(H,45,46)
InChIKey
CCURTKJJWYUDJV-UHFFFAOYSA-N
Compound name
6-(dioctadecylamino)-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

649.63727 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.644546 281.4
[M+Na]+ 672.626488 287.8
[M-H]- 648.629994 266.1
[M+NH4]+ 667.671093 283.0
[M+K]+ 688.600428 291.1
[M+H-H2O]+ 632.634530 280.6
[M+HCOO]- 694.635471 280.3
[M+CH3COO]- 708.651121 282.3
[M+Na-2H]- 670.611936 263.1
[M]+ 649.63672142 279.4
[M]- 649.63781858 279.4
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