CID 159303

105760-98-3

Structural Information

Molecular Formula
C31H37NO12
SMILES
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)N(C)C)O
InChI
InChI=1S/C31H37NO12/c1-13-38-11-22-29(42-13)27(34)25(32(2)3)31(43-22)44-28-16-9-19-18(40-12-41-19)8-15(16)23(24-17(28)10-39-30(24)35)14-6-20(36-4)26(33)21(7-14)37-5/h6-9,13,17,22-25,27-29,31,33-34H,10-12H2,1-5H3
InChIKey
ZKSNZYLCOXUJIR-UHFFFAOYSA-N
Compound name
5-[[7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

2
Patents

615.23157 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.23885 250.4
[M+Na]+ 638.22079 250.4
[M-H]- 614.22429 247.4
[M+NH4]+ 633.26539 252.0
[M+K]+ 654.19473 259.1
[M+H-H2O]+ 598.22883 248.8
[M+HCOO]- 660.22977 253.5
[M+CH3COO]- 674.24542 257.0
[M+Na-2H]- 636.20624 269.0
[M]+ 615.23102 261.5
[M]- 615.23212 261.5
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