CID 5795756

Nsc690951

Structural Information

Molecular Formula
C22H21N3O5
SMILES
CN(C)C1=CC=C(C=C1)/C=C(\C2=NC(C(=O)O2)CC(=O)O)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H21N3O5/c1-25(2)16-10-8-14(9-11-16)12-17(23-20(28)15-6-4-3-5-7-15)21-24-18(13-19(26)27)22(29)30-21/h3-12,18H,13H2,1-2H3,(H,23,28)(H,26,27)/b17-12+
InChIKey
XXMSBLRAXVXZBJ-SFQUDFHCSA-N
Compound name
2-[2-[(E)-1-benzamido-2-[4-(dimethylamino)phenyl]ethenyl]-5-oxo-4H-1,3-oxazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.14813 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 197.2
[M+Na]+ 430.13735 200.7
[M-H]- 406.14085 206.3
[M+NH4]+ 425.18195 205.2
[M+K]+ 446.11129 198.9
[M+H-H2O]+ 390.14539 187.3
[M+HCOO]- 452.14633 217.0
[M+CH3COO]- 466.16198 228.5
[M+Na-2H]- 428.12280 195.3
[M]+ 407.14758 198.4
[M]- 407.14868 198.4
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.