CID 170391

Sp-g iib

Structural Information

Molecular Formula
C34H34O13
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7C(O6)COC(O7)C8=CC=CC=C8)O)O
InChI
InChI=1S/C34H34O13/c1-39-22-8-16(9-23(40-2)27(22)35)25-17-10-20-21(44-14-43-20)11-18(17)30(19-12-41-32(38)26(19)25)46-34-29(37)28(36)31-24(45-34)13-42-33(47-31)15-6-4-3-5-7-15/h3-11,19,24-26,28-31,33-37H,12-14H2,1-2H3/t19-,24?,25+,26-,28+,29+,30-,31+,33?,34-/m0/s1
InChIKey
RHRMTILDFUYBOD-ZHPHRDAVSA-N
Compound name
(5R,5aR,8aR,9R)-5-[[(6R,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-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

0
References

4
Patents

650.19995 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.20723 253.6
[M+Na]+ 673.18917 255.0
[M-H]- 649.19267 250.7
[M+NH4]+ 668.23377 255.5
[M+K]+ 689.16311 262.8
[M+H-H2O]+ 633.19721 251.2
[M+HCOO]- 695.19815 256.9
[M+CH3COO]- 709.21380 260.4
[M+Na-2H]- 671.17462 269.4
[M]+ 650.19940 264.9
[M]- 650.20050 264.9
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