CID 102076696

3-[(2s,3r,4s,5s)-3-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C31H36O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C31H36O18/c1-11-19(36)22(39)23(40)28(44-11)45-14-6-15(35)18-16(7-14)46-24(12-2-4-13(34)5-3-12)25(21(18)38)48-29-26(20(37)17(8-32)47-29)49-30-27(41)31(42,9-33)10-43-30/h2-7,11,17,19-20,22-23,26-30,32-37,39-42H,8-10H2,1H3/t11-,17-,19-,20-,22+,23+,26+,27-,28-,29-,30-,31+/m0/s1
InChIKey
CZZJPZMXCROXOH-XFAZXYSXSA-N
Compound name
3-[(2S,3R,4S,5S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.1902 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.19748 251.2
[M+Na]+ 719.17942 255.1
[M-H]- 695.18292 250.0
[M+NH4]+ 714.22402 253.6
[M+K]+ 735.15336 259.1
[M+H-H2O]+ 679.18746 245.8
[M+HCOO]- 741.18840 255.0
[M+CH3COO]- 755.20405 258.6
[M+Na-2H]- 717.16487 268.8
[M]+ 696.18965 258.7
[M]- 696.19075 258.7
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.