CID 10464056

Rutinyl succinate

Structural Information

Molecular Formula
C51H54O34
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)O)C5=CC(=C(C=C5)O)O)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O
InChI
InChI=1S/C51H54O34/c1-20-42(79-34(68)10-4-28(56)57)46(81-36(70)12-6-30(60)61)48(83-38(72)14-8-32(64)65)50(76-20)75-19-27-44(80-35(69)11-5-29(58)59)47(82-37(71)13-7-31(62)63)49(84-39(73)15-9-33(66)67)51(78-27)85-45-41(74)40-25(55)17-22(52)18-26(40)77-43(45)21-2-3-23(53)24(54)16-21/h2-3,16-18,20,27,42,44,46-55H,4-15,19H2,1H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t20-,27+,42-,44+,46+,47-,48+,49+,50+,51-/m0/s1
InChIKey
CNCZOAMEKQQFOA-HZQGBTCBSA-N
Compound name
4-[(2S,3S,4R,5R,6R)-4,5-bis(3-carboxypropanoyloxy)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-tris(3-carboxypropanoyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1171
Patents

1210.2496 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.2569 330.3
[M+Na]+ 1233.2388 325.1
[M-H]- 1209.2423 339.3
[M+NH4]+ 1228.2834 331.1
[M+K]+ 1249.2128 317.4
[M+H-H2O]+ 1193.2469 319.3
[M+HCOO]- 1255.2478 330.8
[M+CH3COO]- 1269.2635 332.4
[M+Na-2H]- 1231.2243 358.2
[M]+ 1210.2491 339.1
[M]- 1210.2501 339.1
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