CID 3071721

138404-98-5

Structural Information

Molecular Formula
C33H55N3O6
SMILES
CCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCC)OC(=O)CNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C33H55N3O6/c1-3-5-7-9-11-13-18-22-30(37)34-24-29(25-35-31(38)23-19-14-12-10-8-6-4-2)42-32(39)26-36-33(40)41-27-28-20-16-15-17-21-28/h15-17,20-21,29H,3-14,18-19,22-27H2,1-2H3,(H,34,37)(H,35,38)(H,36,40)
InChIKey
WONKIOSMUDRBAO-UHFFFAOYSA-N
Compound name
1,3-bis(decanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.40906 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.41634 248.0
[M+Na]+ 612.39828 261.3
[M-H]- 588.40178 248.6
[M+NH4]+ 607.44288 254.4
[M+K]+ 628.37222 254.4
[M+H-H2O]+ 572.40632 249.8
[M+HCOO]- 634.40726 249.4
[M+CH3COO]- 648.42291 266.9
[M+Na-2H]- 610.38373 236.1
[M]+ 589.40851 241.7
[M]- 589.40961 241.7
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.