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

469
Patents

419.1944 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.201676 201.5
[M+Na]+ 442.183618 205.0
[M-H]- 418.187124 205.3
[M+NH4]+ 437.228223 208.9
[M+K]+ 458.157558 203.4
[M+H-H2O]+ 402.191660 194.0
[M+HCOO]- 464.192601 211.4
[M+CH3COO]- 478.208251 223.0
[M+Na-2H]- 440.169066 197.4
[M]+ 419.19385142 203.9
[M]- 419.19494858 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