CID 22272

Anthallan

Structural Information

Molecular Formula
C17H25NO5
SMILES
CCCCN(CCCC)CC1C2=C(C(=C(C=C2C(=O)O1)O)O)O
InChI
InChI=1S/C17H25NO5/c1-3-5-7-18(8-6-4-2)10-13-14-11(17(22)23-13)9-12(19)15(20)16(14)21/h9,13,19-21H,3-8,10H2,1-2H3
InChIKey
UHXNHWOEFZXDCC-UHFFFAOYSA-N
Compound name
3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

323.17328 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.18056 177.0
[M+Na]+ 346.16250 183.5
[M-H]- 322.16600 179.5
[M+NH4]+ 341.20710 191.8
[M+K]+ 362.13644 181.3
[M+H-H2O]+ 306.17054 171.2
[M+HCOO]- 368.17148 195.1
[M+CH3COO]- 382.18713 210.0
[M+Na-2H]- 344.14795 176.8
[M]+ 323.17273 181.8
[M]- 323.17383 181.8
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

patents stripe