CID 112310

Einecs 274-149-7

Structural Information

Molecular Formula
C33H51N3O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)NC2=CC=C(C=C2)OC(=O)OCC)N
InChI
InChI=1S/C33H51N3O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(37)36-28-22-25-31(30(34)26-28)35-27-20-23-29(24-21-27)40-33(38)39-4-2/h20-26,35H,3-19,34H2,1-2H3,(H,36,37)
InChIKey
MZZZZSLFQVXKTG-UHFFFAOYSA-N
Compound name
[4-[2-amino-4-(octadecanoylamino)anilino]phenyl] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.38794 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.39522 245.4
[M+Na]+ 576.37716 243.0
[M-H]- 552.38066 248.3
[M+NH4]+ 571.42176 248.4
[M+K]+ 592.35110 237.7
[M+H-H2O]+ 536.38520 233.1
[M+HCOO]- 598.38614 264.6
[M+CH3COO]- 612.40179 262.7
[M+Na-2H]- 574.36261 239.5
[M]+ 553.38739 251.5
[M]- 553.38849 251.5
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.