CID 101428049

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H28O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H28O15/c1-9-18(30)19(31)22(34)26(38-9)39-11-4-2-10(3-5-11)15-8-14(29)17-13(28)6-12(7-16(17)41-15)40-27-23(35)20(32)21(33)24(42-27)25(36)37/h2-9,18-24,26-28,30-35H,1H3,(H,36,37)/t9-,18-,19+,20-,21-,22+,23+,24-,26-,27+/m0/s1
InChIKey
IYSVAHHNEAGSMC-ZRKUUPMMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1428 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.15008 235.5
[M+Na]+ 615.13202 238.8
[M-H]- 591.13552 231.8
[M+NH4]+ 610.17662 236.9
[M+K]+ 631.10596 234.5
[M+H-H2O]+ 575.14006 227.3
[M+HCOO]- 637.14100 238.9
[M+CH3COO]- 651.15665 242.9
[M+Na-2H]- 613.11747 258.5
[M]+ 592.14225 246.7
[M]- 592.14335 246.7
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.