CID 42607571

Okanin 4-methyl ether 4'-primveroside

Structural Information

Molecular Formula
C27H32O15
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H32O15/c1-38-16-6-3-11(8-14(16)29)2-5-13(28)12-4-7-17(21(33)19(12)31)41-27-25(37)23(35)22(34)18(42-27)10-40-26-24(36)20(32)15(30)9-39-26/h2-8,15,18,20,22-27,29-37H,9-10H2,1H3/b5-2+/t15-,18-,20+,22-,23+,24-,25-,26+,27-/m1/s1
InChIKey
PGUVLBHFVSDWEY-GXRLHNQDSA-N
Compound name
(E)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.17413 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.18141 232.7
[M+Na]+ 619.16335 235.9
[M-H]- 595.16685 228.5
[M+NH4]+ 614.20795 233.6
[M+K]+ 635.13729 230.8
[M+H-H2O]+ 579.17139 221.8
[M+HCOO]- 641.17233 235.6
[M+CH3COO]- 655.18798 252.1
[M+Na-2H]- 617.14880 255.7
[M]+ 596.17358 239.9
[M]- 596.17468 239.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.