CID 3071722

138404-99-6

Structural Information

Molecular Formula
C45H79N3O6
SMILES
CCCCCCCCCCCCCCCC(=O)NCC(CNC(=O)CCCCCCCCCCCCCCC)OC(=O)CNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C45H79N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-42(49)46-36-41(54-44(51)38-48-45(52)53-39-40-32-28-27-29-33-40)37-47-43(50)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,41H,3-26,30-31,34-39H2,1-2H3,(H,46,49)(H,47,50)(H,48,52)
InChIKey
PWINRWLNDIBUCE-UHFFFAOYSA-N
Compound name
1,3-bis(hexadecanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

757.59686 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.60414 286.2
[M+Na]+ 780.58608 297.5
[M-H]- 756.58958 282.4
[M+NH4]+ 775.63068 292.4
[M+K]+ 796.56002 295.6
[M+H-H2O]+ 740.59412 286.8
[M+HCOO]- 802.59506 282.9
[M+CH3COO]- 816.61071 299.4
[M+Na-2H]- 778.57153 269.5
[M]+ 757.59631 280.2
[M]- 757.59741 280.2
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.