CID 86278305

Methoxy-peg-7 rutinyl succinate

Structural Information

Molecular Formula
C34H40O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC(=O)CCC(=O)OCCOC)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C34H40O20/c1-13-24(40)27(43)29(45)33(50-13)49-12-20-25(41)28(44)30(46)34(53-20)54-32-26(42)23-18(37)10-15(51-22(39)6-5-21(38)48-8-7-47-2)11-19(23)52-31(32)14-3-4-16(35)17(36)9-14/h3-4,9-11,13,20,24-25,27-30,33-37,40-41,43-46H,5-8,12H2,1-2H3/t13-,20+,24-,25+,27+,28-,29+,30+,33+,34-/m0/s1
InChIKey
OOKBTGMJJABDAG-NVUVRAFASA-N
Compound name
4-O-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl] 1-O-(2-methoxyethyl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

374
Patents

768.2113 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.21858 262.0
[M+Na]+ 791.20052 263.3
[M+NH4]+ 786.24512 262.9
[M+K]+ 807.17446 268.3
[M-H]- 767.20402 257.1
[M+Na-2H]- 789.18597 284.2
[M]+ 768.21075 261.3
[M]- 768.21185 261.3
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

patents stripe