CID 38362596

Comanthoside b

Structural Information

Molecular Formula
C23H22O12
SMILES
COC1=CC=C(C=C1)C2=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)OC)O
InChI
InChI=1S/C23H22O12/c1-31-10-5-3-9(4-6-10)12-7-11(24)15-13(33-12)8-14(20(32-2)16(15)25)34-23-19(28)17(26)18(27)21(35-23)22(29)30/h3-8,17-19,21,23,25-28H,1-2H3,(H,29,30)/t17-,18-,19+,21-,23+/m0/s1
InChIKey
ZEKXCIHGJAZTEW-VLXBDIDVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.1111 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.11838 208.9
[M+Na]+ 513.10032 214.9
[M-H]- 489.10382 215.4
[M+NH4]+ 508.14492 210.6
[M+K]+ 529.07426 217.1
[M+H-H2O]+ 473.10836 198.8
[M+HCOO]- 535.10930 218.0
[M+CH3COO]- 549.12495 235.7
[M+Na-2H]- 511.08577 207.7
[M]+ 490.11055 214.8
[M]- 490.11165 214.8
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.