CID 138454229

N-(15-methyl-3-(12-methyl-tridecanoyloxy)-hexadecanoyl)-glycine

Structural Information

Molecular Formula
C33H65NO4
SMILES
CC(C)CCCCCCCCCCC[C@H](CC(=O)NCC(=O)O)OCCCCCCCCCCCC(C)C
InChI
InChI=1S/C33H65NO4/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(27-32(35)34-28-33(36)37)38-26-22-18-14-10-6-8-12-16-20-24-30(3)4/h29-31H,5-28H2,1-4H3,(H,34,35)(H,36,37)/t31-/m1/s1
InChIKey
PRINJPAYVNUVQA-WJOKGBTCSA-N
Compound name
2-[[(3R)-15-methyl-3-(12-methyltridecoxy)hexadecanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.49133 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.49861 249.9
[M+Na]+ 562.48055 257.3
[M-H]- 538.48405 241.3
[M+NH4]+ 557.52515 253.3
[M+K]+ 578.45449 258.0
[M+H-H2O]+ 522.48859 250.2
[M+HCOO]- 584.48953 245.8
[M+CH3COO]- 598.50518 258.2
[M+Na-2H]- 560.46600 235.7
[M]+ 539.49078 247.2
[M]- 539.49188 247.2
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.