CID 440152

1d-1-o-(indol-3-yl)acetyl-myo-inositol

Structural Information

Molecular Formula
C16H19NO7
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O
InChI
InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11?,12-,13+,14-,15-,16?/m1/s1
InChIKey
XUACNUJFOIKYPQ-ONKIVUJISA-N
Compound name
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

337.11615 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12343 175.9
[M+Na]+ 360.10537 184.4
[M+NH4]+ 355.14997 179.6
[M+K]+ 376.07931 184.3
[M-H]- 336.10887 174.3
[M+Na-2H]- 358.09082 175.7
[M]+ 337.11560 176.0
[M]- 337.11670 176.0
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

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