CID 131752526

(5a,6a,8a,11a)-8-hydroxy-2-oxo-1(10),3-guaiadien-12,6-olide-15-al 8-(4-hydroxyphenylacetate)

Structural Information

Molecular Formula
C23H22O7
SMILES
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C=O)C)OC(=O)CC4=CC=C(C=C4)O
InChI
InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9-10,12,17,20-22,25H,7-8H2,1-2H3
InChIKey
CICWEHOIACOOIN-UHFFFAOYSA-N
Compound name
(9-formyl-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 2-(4-hydroxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

410.13657 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.14385 196.9
[M+Na]+ 433.12579 204.9
[M+NH4]+ 428.17039 201.3
[M+K]+ 449.09973 205.3
[M-H]- 409.12929 198.7
[M+Na-2H]- 431.11124 195.8
[M]+ 410.13602 198.3
[M]- 410.13712 198.3
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.