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]+ 373.20094 189.4
[M+Na]+ 395.18288 196.6
[M-H]- 371.18638 194.3
[M+NH4]+ 390.22748 202.8
[M+K]+ 411.15682 195.4
[M+H-H2O]+ 355.19092 182.7
[M+HCOO]- 417.19186 200.3
[M+CH3COO]- 431.20751 222.4
[M+Na-2H]- 393.16833 190.2
[M]+ 372.19311 193.7
[M]- 372.19421 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.