CID 102153660

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H28O17
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
InChI
InChI=1S/C27H28O17/c28-7-16-18(32)19(33)22(36)27(43-16)42-14-3-8(1-2-10(14)29)13-6-12(31)17-11(30)4-9(5-15(17)41-13)40-26-23(37)20(34)21(35)24(44-26)25(38)39/h1-6,16,18-24,26-30,32-37H,7H2,(H,38,39)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
InChIKey
RISDMLSLRAZUPQ-VQFZQRBBSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1326 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.13988 237.3
[M+Na]+ 647.12182 240.3
[M-H]- 623.12532 233.7
[M+NH4]+ 642.16642 238.7
[M+K]+ 663.09576 236.8
[M+H-H2O]+ 607.12986 230.0
[M+HCOO]- 669.13080 240.6
[M+CH3COO]- 683.14645 244.6
[M+Na-2H]- 645.10727 260.6
[M]+ 624.13205 247.2
[M]- 624.13315 247.2
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.