CID 101485561

5-[[(2r,3s,4s,5r,6s)-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]-5-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C34H42O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C34H42O18/c1-13-26(41)28(43)30(45)33(49-13)52-32-29(44)27(42)22(12-48-24(40)11-34(2,46)10-23(38)39)51-31(32)15-7-17(36)25-18(37)9-20(50-21(25)8-15)14-4-5-19(47-3)16(35)6-14/h4-8,13,20,22,26-33,35-36,41-46H,9-12H2,1-3H3,(H,38,39)/t13-,20?,22+,26-,27+,28+,29-,30+,31-,32+,33-,34?/m0/s1
InChIKey
YZURXYIFQZWQHI-RODJDRFJSA-N
Compound name
5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.2371 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.24438 258.1
[M+Na]+ 761.22632 260.2
[M-H]- 737.22982 255.6
[M+NH4]+ 756.27092 259.2
[M+K]+ 777.20026 254.9
[M+H-H2O]+ 721.23436 249.9
[M+HCOO]- 783.23530 260.7
[M+CH3COO]- 797.25095 264.3
[M+Na-2H]- 759.21177 282.8
[M]+ 738.23655 267.3
[M]- 738.23765 267.3
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.