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
2
Annotation Hits

0
References

378
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 264.3
[M+Na]+ 791.20052 266.6
[M-H]- 767.20402 262.3
[M+NH4]+ 786.24512 265.6
[M+K]+ 807.17446 260.8
[M+H-H2O]+ 751.20856 256.9
[M+HCOO]- 813.20950 266.9
[M+CH3COO]- 827.22515 270.3
[M+Na-2H]- 789.18597 288.3
[M]+ 768.21075 274.5
[M]- 768.21185 274.5
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

No patent data available for this compound.