CID 367758

Nsc637697

Structural Information

Molecular Formula
C21H26N2O6
SMILES
CCCCN(CCCC)C(=O)C(=O)C(C1=NC2=CC=CC=C2O1)C(=O)C(=O)OC
InChI
InChI=1S/C21H26N2O6/c1-4-6-12-23(13-7-5-2)20(26)17(24)16(18(25)21(27)28-3)19-22-14-10-8-9-11-15(14)29-19/h8-11,16H,4-7,12-13H2,1-3H3
InChIKey
RKQCCDZIJSMSCT-UHFFFAOYSA-N
Compound name
methyl 3-(1,3-benzoxazol-2-yl)-5-(dibutylamino)-2,4,5-trioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.17908 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18636 198.1
[M+Na]+ 425.16830 201.8
[M-H]- 401.17180 202.6
[M+NH4]+ 420.21290 208.7
[M+K]+ 441.14224 202.5
[M+H-H2O]+ 385.17634 189.7
[M+HCOO]- 447.17728 216.9
[M+CH3COO]- 461.19293 228.6
[M+Na-2H]- 423.15375 196.1
[M]+ 402.17853 207.7
[M]- 402.17963 207.7
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.