CID 168010341

Nocuolactylate e

Structural Information

Molecular Formula
C31H56N2O6
SMILES
CCCCCCCCCCCC(=O)O[C@@H](C)C(=O)OCCC(=O)N1N=C(C[C@H](O1)CCCCC)CCCCC
InChI
InChI=1S/C31H56N2O6/c1-5-8-11-12-13-14-15-16-19-22-30(35)38-26(4)31(36)37-24-23-29(34)33-32-27(20-17-9-6-2)25-28(39-33)21-18-10-7-3/h26,28H,5-25H2,1-4H3/t26-,28+/m0/s1
InChIKey
PLTHDGCTFOIMBR-XTEPFMGCSA-N
Compound name
[(2S)-1-[3-[(6R)-4,6-dipentyl-5,6-dihydrooxadiazin-2-yl]-3-oxopropoxy]-1-oxopropan-2-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.4138 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.42108 247.1
[M+Na]+ 575.40302 244.5
[M-H]- 551.40652 244.6
[M+NH4]+ 570.44762 246.0
[M+K]+ 591.37696 242.2
[M+H-H2O]+ 535.41106 235.9
[M+HCOO]- 597.41200 250.8
[M+CH3COO]- 611.42765 255.3
[M+Na-2H]- 573.38847 237.5
[M]+ 552.41325 258.3
[M]- 552.41435 258.3
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.