CID 3045439

Salicylic acid, 4-(2-(3,6-dihydroxy-2-benzofuranyl)acetamido)-, 3,6-diacetate

Structural Information

Molecular Formula
C21H17NO9
SMILES
CC(=O)OC1=CC2=C(C=C1)C(=C(O2)CC(=O)NC3=CC(=C(C=C3)C(=O)O)O)OC(=O)C
InChI
InChI=1S/C21H17NO9/c1-10(23)29-13-4-6-15-17(8-13)31-18(20(15)30-11(2)24)9-19(26)22-12-3-5-14(21(27)28)16(25)7-12/h3-8,25H,9H2,1-2H3,(H,22,26)(H,27,28)
InChIKey
JDMLJCSPZDQPOX-UHFFFAOYSA-N
Compound name
4-[[2-(3,6-diacetyloxy-1-benzofuran-2-yl)acetyl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.09033 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.09761 195.2
[M+Na]+ 450.07955 204.5
[M+NH4]+ 445.12415 197.4
[M+K]+ 466.05349 205.0
[M-H]- 426.08305 196.0
[M+Na-2H]- 448.06500 196.6
[M]+ 427.08978 196.1
[M]- 427.09088 196.1
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.