CID 16077644

3-[(2r,3s)-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-6-yl]hexanoic acid

Structural Information

Molecular Formula
C22H28O5
SMILES
CCCC(CC(=O)O)C1=C2C(=C3C(=C1)C(=O)[C@H]([C@H](O3)C)C)C=CC(O2)(C)C
InChI
InChI=1S/C22H28O5/c1-6-7-14(10-18(23)24)16-11-17-19(25)12(2)13(3)26-20(17)15-8-9-22(4,5)27-21(15)16/h8-9,11-14H,6-7,10H2,1-5H3,(H,23,24)/t12-,13+,14?/m0/s1
InChIKey
HUYNZCJJAYYHTH-WLDKUNSKSA-N
Compound name
3-[(2R,3S)-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.19366 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.200936 189.4
[M+Na]+ 395.182878 196.6
[M-H]- 371.186384 194.3
[M+NH4]+ 390.227483 202.8
[M+K]+ 411.156818 195.4
[M+H-H2O]+ 355.190920 182.7
[M+HCOO]- 417.191861 200.3
[M+CH3COO]- 431.207511 222.4
[M+Na-2H]- 393.168326 190.2
[M]+ 372.19311142 193.7
[M]- 372.19420858 193.7
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

No patent data available for this compound.