CID 478126

Isonicotinic acid [(s)-6-acetyl-3,7,9-trihydroxy-2-(1-hydroxy-ethyl)-8,9b-dimethyl-9bh-dibenzofuran-1-ylidene]-hydrazide

Structural Information

Molecular Formula
C24H23N3O7
SMILES
CC1=C(C(=C2C(=C1O)[C@@]3(C(=CC(=O)C(=C3NNC(=O)C4=CC=NC=C4)C(C)O)O2)C)C(=O)C)O
InChI
InChI=1S/C24H23N3O7/c1-10-19(31)17(12(3)29)21-18(20(10)32)24(4)15(34-21)9-14(30)16(11(2)28)22(24)26-27-23(33)13-5-7-25-8-6-13/h5-9,11,26,28,31-32H,1-4H3,(H,27,33)/t11?,24-/m0/s1
InChIKey
WRWVIHSLCCOXAW-VBMJKRJRSA-N
Compound name
N'-[(9bS)-6-acetyl-7,9-dihydroxy-2-(1-hydroxyethyl)-8,9b-dimethyl-3-oxodibenzofuran-1-yl]pyridine-4-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.1536 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.16088 208.6
[M+Na]+ 488.14282 215.6
[M-H]- 464.14632 213.7
[M+NH4]+ 483.18742 217.4
[M+K]+ 504.11676 213.8
[M+H-H2O]+ 448.15086 201.4
[M+HCOO]- 510.15180 221.7
[M+CH3COO]- 524.16745 240.2
[M+Na-2H]- 486.12827 208.1
[M]+ 465.15305 212.2
[M]- 465.15415 212.2
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.