CID 168010295

Nocuolactylate d

Structural Information

Molecular Formula
C31H55ClN2O6
SMILES
CCCCC[C@@H]1CC(=NN(O1)C(=O)CCOC(=O)[C@H](C)OC(=O)CCCCCCCCCCCCl)CCCCC
InChI
InChI=1S/C31H55ClN2O6/c1-4-6-15-19-27-25-28(20-16-7-5-2)40-34(33-27)29(35)22-24-38-31(37)26(3)39-30(36)21-17-13-11-9-8-10-12-14-18-23-32/h26,28H,4-25H2,1-3H3/t26-,28+/m0/s1
InChIKey
JLAGHSRVLWTKBE-XTEPFMGCSA-N
Compound name
[(2S)-1-[3-[(6R)-4,6-dipentyl-5,6-dihydrooxadiazin-2-yl]-3-oxopropoxy]-1-oxopropan-2-yl] 12-chlorododecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.3749 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.38218 250.5
[M+Na]+ 609.36412 248.7
[M-H]- 585.36762 248.1
[M+NH4]+ 604.40872 250.8
[M+K]+ 625.33806 244.6
[M+H-H2O]+ 569.37216 240.0
[M+HCOO]- 631.37310 255.1
[M+CH3COO]- 645.38875 258.4
[M+Na-2H]- 607.34957 240.8
[M]+ 586.37435 263.8
[M]- 586.37545 263.8
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.