CID 57509389

Dtxsid30904840

Structural Information

Molecular Formula
C23H32O6
SMILES
CCCC(CC(=O)O)C1=C(C(=C(C2=C1OC(C(C2=O)C)C)O)CC=C(C)C)OC
InChI
InChI=1S/C23H32O6/c1-7-8-15(11-17(24)25)18-22(28-6)16(10-9-12(2)3)21(27)19-20(26)13(4)14(5)29-23(18)19/h9,13-15,27H,7-8,10-11H2,1-6H3,(H,24,25)
InChIKey
UDVTWMLZUGXNQM-UHFFFAOYSA-N
Compound name
3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.21988 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.227156 197.5
[M+Na]+ 427.209098 203.2
[M-H]- 403.212604 199.5
[M+NH4]+ 422.253703 207.6
[M+K]+ 443.183038 201.0
[M+H-H2O]+ 387.217140 191.1
[M+HCOO]- 449.218081 208.9
[M+CH3COO]- 463.233731 228.2
[M+Na-2H]- 425.194546 191.9
[M]+ 404.21933142 202.7
[M]- 404.22042858 202.7
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.