CID 102158528

(2s,3s,4s,5r,6s)-6-[4-[7-[(2s,3r,4s,5s,6s)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C27H26O18
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)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H26O18/c28-9-3-7(1-2-12(9)43-27-21(36)17(32)19(34)23(45-27)25(39)40)13-6-11(30)15-10(29)4-8(5-14(15)42-13)41-26-20(35)16(31)18(33)22(44-26)24(37)38/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
InChIKey
PSWKIAQYCLNJDW-MWBUVXCNSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.11194 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.11922 239.3
[M+Na]+ 661.10116 241.7
[M-H]- 637.10466 236.7
[M+NH4]+ 656.14576 240.8
[M+K]+ 677.07510 238.0
[M+H-H2O]+ 621.10920 231.8
[M+HCOO]- 683.11014 242.6
[M+CH3COO]- 697.12579 246.5
[M+Na-2H]- 659.08661 263.0
[M]+ 638.11139 250.4
[M]- 638.11249 250.4
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.