CID 100998066

2-[4-[(2s,3r,4s,5r,6r)-6-[[(2r,3r,4r,5s,6s)-3,5-dihydroxy-6-methyl-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one

Structural Information

Molecular Formula
C33H40O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)OC4=CC=C(C=C4)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O)O)C)O)O)O)O
InChI
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)32(48-10)52-30-20(37)11(2)47-31(28(30)45)46-9-17-21(38)24(41)27(44)33(51-17)49-14-5-3-12(4-6-14)29-25(42)22(39)18-15(35)7-13(34)8-16(18)50-29/h3-8,10-11,17,19-21,23-24,26-28,30-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,26+,27+,28+,30+,31+,32-,33+/m0/s1
InChIKey
NBJVIDFSRVGUSN-RRWMRRBASA-N
Compound name
2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.2164 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.22368 258.6
[M+Na]+ 763.20562 261.9
[M-H]- 739.20912 254.7
[M+NH4]+ 758.25022 260.1
[M+K]+ 779.17956 258.8
[M+H-H2O]+ 723.21366 255.0
[M+HCOO]- 785.21460 261.5
[M+CH3COO]- 799.23025 265.0
[M+Na-2H]- 761.19107 284.3
[M]+ 740.21585 268.2
[M]- 740.21695 268.2
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.