CID 11560307

Ym-543 free acid

Structural Information

Molecular Formula
C23H24O6
SMILES
C1=CC=C2C=C(C=C2C=C1)CC3=CC(=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C23H24O6/c24-12-19-20(26)21(27)22(28)23(29-19)17-11-13(6-7-18(17)25)8-14-9-15-4-2-1-3-5-16(15)10-14/h1-7,9-11,19-28H,8,12H2/t19-,20-,21+,22-,23+/m1/s1
InChIKey
AGJJCLBOHJQGFA-ZQGJOIPISA-N
Compound name
(2S,3R,4R,5S,6R)-2-[5-(azulen-2-ylmethyl)-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

197
Patents

396.1573 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16458 194.6
[M+Na]+ 419.14652 199.5
[M-H]- 395.15002 201.5
[M+NH4]+ 414.19112 203.6
[M+K]+ 435.12046 200.1
[M+H-H2O]+ 379.15456 189.1
[M+HCOO]- 441.15550 207.1
[M+CH3COO]- 455.17115 202.5
[M+Na-2H]- 417.13197 192.5
[M]+ 396.15675 191.1
[M]- 396.15785 191.1
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.