CID 5376552

Isolapachol

Structural Information

Molecular Formula
C15H14O3
SMILES
CC(C)/C=C/C1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-9,16H,1-2H3/b8-7+
InChIKey
WRHNDZLGEDCHHD-BQYQJAHWSA-N
Compound name
4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

242.0943 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10158 151.6
[M+Na]+ 265.08352 160.6
[M-H]- 241.08702 155.3
[M+NH4]+ 260.12812 170.1
[M+K]+ 281.05746 156.3
[M+H-H2O]+ 225.09156 146.0
[M+HCOO]- 287.09250 171.3
[M+CH3COO]- 301.10815 193.2
[M+Na-2H]- 263.06897 154.6
[M]+ 242.09375 152.3
[M]- 242.09485 152.3
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

patents stripe