CID 102517602

Ns00117126

Structural Information

Molecular Formula
C21H24O9
SMILES
CC1=CC2=CC3=C(C[C@@H](CC3)O)C(=C2C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H24O9/c1-8-4-10-6-9-2-3-11(22)7-12(9)15(23)14(10)13(5-8)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-6,11,16-19,21-26H,2-3,7H2,1H3,(H,27,28)/t11-,16+,17+,18-,19+,21-/m1/s1
InChIKey
ZRZIXMBLBGOIRG-OMJXQOQOSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(7R)-7,9-dihydroxy-3-methyl-5,6,7,8-tetrahydroanthracen-1-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.14203 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14931 194.2
[M+Na]+ 443.13125 198.8
[M-H]- 419.13475 195.3
[M+NH4]+ 438.17585 201.0
[M+K]+ 459.10519 197.3
[M+H-H2O]+ 403.13929 186.9
[M+HCOO]- 465.14023 198.4
[M+CH3COO]- 479.15588 221.2
[M+Na-2H]- 441.11670 192.2
[M]+ 420.14148 191.8
[M]- 420.14258 191.8
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.