CID 129629076

Naproxen hexal

Structural Information

Molecular Formula
C20H14O9
SMILES
C[C@@H](C1=C(C2=C(C(=C1C=O)C=O)C(=C(C(=C2C=O)C=O)OC)C=O)C=O)C(=O)O
InChI
InChI=1S/C20H14O9/c1-9(20(27)28)16-10(3-21)11(4-22)18-15(8-26)19(29-2)13(6-24)12(5-23)17(18)14(16)7-25/h3-9H,1-2H3,(H,27,28)/t9-/m0/s1
InChIKey
BRLYMTNIVBRCNG-VIFPVBQESA-N
Compound name
(2S)-2-(1,3,4,5,7,8-hexaformyl-6-methoxynaphthalen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.06378 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07106 178.4
[M+Na]+ 421.05300 188.8
[M-H]- 397.05650 182.7
[M+NH4]+ 416.09760 190.2
[M+K]+ 437.02694 186.5
[M+H-H2O]+ 381.06104 171.6
[M+HCOO]- 443.06198 198.2
[M+CH3COO]- 457.07763 225.7
[M+Na-2H]- 419.03845 177.4
[M]+ 398.06323 189.2
[M]- 398.06433 189.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.