CID 90657295

(indol-3-yl)acetyl-myo-inositol l-arabinoside

Structural Information

Molecular Formula
C21H27NO11
SMILES
C1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OC(=O)CC3=CNC4=CC=CC=C43)O)O)O)O)O)O)O
InChI
InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-17(29)15(27)14(26)16(28)19(20)32-12(24)5-8-6-22-10-4-2-1-3-9(8)10/h1-4,6,11,13-23,25-30H,5,7H2/t11-,13-,14+,15+,16+,17-,18+,19+,20+,21+/m0/s1
InChIKey
RSJCNPKYAYZLFB-POJWULBDSA-N
Compound name
[(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] 2-(1H-indol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

469.15842 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.16570 206.1
[M+Na]+ 492.14764 211.8
[M+NH4]+ 487.19224 206.7
[M+K]+ 508.12158 214.8
[M-H]- 468.15114 205.3
[M+Na-2H]- 490.13309 202.2
[M]+ 469.15787 205.7
[M]- 469.15897 205.7
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.