CID 476292

[(2r,3r,4s,5s,6s)-3-hydroxy-2-[[(2r,3r,4r,5r,6s)-5-hydroxy-6-[(2s)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-4-oxo-chroman-7-yl]oxy-3,4-diphosphonooxy-tetrahydropyran-2-yl]methoxy]-6-methyl-5-phosphonooxy-tetrahydropyran-4-yl] dihydrogen phosphate

Structural Information

Molecular Formula
C28H38O27P4
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=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C28H38O27P4/c1-10-23(52-56(34,35)36)25(54-58(40,41)42)21(32)27(48-10)47-9-19-24(53-57(37,38)39)26(55-59(43,44)45)22(33)28(51-19)49-12-6-14(30)20-15(31)8-17(50-18(20)7-12)11-3-4-16(46-2)13(29)5-11/h3-7,10,17,19,21-30,32-33H,8-9H2,1-2H3,(H2,34,35,36)(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)/t10-,17-,19+,21+,22+,23-,24+,25-,26+,27+,28+/m0/s1
InChIKey
CAWXTEJEQKFZHE-FMQOGGJESA-N
Compound name
[(2R,3R,4S,5S,6S)-3-hydroxy-2-[[(2R,3R,4R,5R,6S)-5-hydroxy-6-[[(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4-diphosphonooxyoxan-2-yl]methoxy]-6-methyl-5-phosphonooxyoxan-4-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

930.0551 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.06238 277.2
[M+Na]+ 953.04432 280.7
[M-H]- 929.04782 282.9
[M+NH4]+ 948.08892 279.3
[M+K]+ 969.01826 274.6
[M+H-H2O]+ 913.05236 272.2
[M+HCOO]- 975.05330 280.5
[M+CH3COO]- 989.06895 283.5
[M+Na-2H]- 951.02977 296.4
[M]+ 930.05455 266.2
[M]- 930.05565 266.2
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.