CID 172407732

Chebi:231745

Structural Information

Molecular Formula
C34H65NO5
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC(=O)NCC(=O)O
InChI
InChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(39)40-31(29-32(36)35-30-33(37)38)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)/t31-/m1/s1
InChIKey
GFABHZOVNJOLFL-WJOKGBTCSA-N
Compound name
2-[[(3R)-3-hexadecanoyloxyhexadecanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.48627 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.49355 254.5
[M+Na]+ 590.47549 261.3
[M-H]- 566.47899 245.4
[M+NH4]+ 585.52009 257.3
[M+K]+ 606.44943 261.2
[M+H-H2O]+ 550.48353 254.3
[M+HCOO]- 612.48447 253.2
[M+CH3COO]- 626.50012 260.7
[M+Na-2H]- 588.46094 239.2
[M]+ 567.48572 251.5
[M]- 567.48682 251.5
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.