CID 25230470

Montbretin a

Structural Information

Molecular Formula
C53H64O33
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C53H64O33/c1-15-31(62)37(68)42(73)50(77-15)81-28-14-76-49(41(72)35(28)66)83-45-23(59)8-18(9-24(45)60)44-46(36(67)30-22(58)10-19(55)11-25(30)79-44)84-52-47(39(70)32(63)16(2)78-52)86-53-48(85-51-43(74)38(69)33(64)26(12-54)80-51)40(71)34(65)27(82-53)13-75-29(61)6-4-17-3-5-20(56)21(57)7-17/h3-11,15-16,26-28,31-35,37-43,47-60,62-66,68-74H,12-14H2,1-2H3/b6-4+/t15-,16-,26+,27+,28+,31-,32-,33+,34+,35-,37+,38-,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1
InChIKey
FHVDXUPJFGRQLV-OWPXYNISSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

25
Patents

1228.333 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1229.3403 326.4
[M+Na]+ 1251.3222 332.7
[M-H]- 1227.3257 330.2
[M+NH4]+ 1246.3668 330.6
[M+K]+ 1267.2962 327.5
[M+H-H2O]+ 1211.3303 330.7
[M+HCOO]- 1273.3312 330.2
[M+CH3COO]- 1287.3469 331.6
[M+Na-2H]- 1249.3077 358.2
[M]+ 1228.3325 338.0
[M]- 1228.3335 338.0
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.