CID 29977541

1322681-36-6

Structural Information

Molecular Formula
C22H29NO7
SMILES
CC1=C2COC(=O)C2=C(C(=C1O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O
InChI
InChI=1S/C22H29NO7/c1-14(4-6-18(24)29-12-9-23-7-10-28-11-8-23)3-5-16-20(25)15(2)17-13-30-22(27)19(17)21(16)26/h3,25-26H,4-13H2,1-2H3/b14-3+
InChIKey
QGQXAMBOYWULFX-LZWSPWQCSA-N
Compound name
2-morpholin-4-ylethyl (E)-6-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

425
Patents

419.1944 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20168 201.5
[M+Na]+ 442.18362 205.0
[M-H]- 418.18712 205.3
[M+NH4]+ 437.22822 208.9
[M+K]+ 458.15756 203.4
[M+H-H2O]+ 402.19166 194.0
[M+HCOO]- 464.19260 211.4
[M+CH3COO]- 478.20825 223.0
[M+Na-2H]- 440.16907 197.4
[M]+ 419.19385 203.9
[M]- 419.19495 203.9
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

patents stripe