CID 44258340

Aciculatin

Structural Information

Molecular Formula
C22H22O8
SMILES
CC1C(C(CC(O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)OC)O)O
InChI
InChI=1S/C22H22O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,15,18,21,23,25-27H,9H2,1-2H3
InChIKey
RUTGHCUXABPJTJ-UHFFFAOYSA-N
Compound name
8-(4,5-dihydroxy-6-methyloxan-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

414.13147 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.13875 197.6
[M+Na]+ 437.12069 205.6
[M-H]- 413.12419 205.5
[M+NH4]+ 432.16529 203.9
[M+K]+ 453.09463 204.3
[M+H-H2O]+ 397.12873 188.3
[M+HCOO]- 459.12967 209.1
[M+CH3COO]- 473.14532 221.9
[M+Na-2H]- 435.10614 197.7
[M]+ 414.13092 200.0
[M]- 414.13202 200.0
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.