CID 440406

(indol-3-ylacetyl)-myo-inositol 3-l-arabinoside

Structural Information

Molecular Formula
C21H27NO11
SMILES
C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)OC(=O)CC3=CNC4=CC=CC=C43)O)O)O)O)O
InChI
InChI=1S/C21H27NO11/c23-11-7-31-21(18(30)13(11)25)33-20-16(28)14(26)19(15(27)17(20)29)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
RBVNENAKUTUHCM-MPTZIELVSA-N
Compound name
[(2S,3S,5R,6S)-2,3,5,6-tetrahydroxy-4-[(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 202.4
[M+Na]+ 492.14764 204.9
[M-H]- 468.15114 202.4
[M+NH4]+ 487.19224 204.8
[M+K]+ 508.12158 203.7
[M+H-H2O]+ 452.15568 195.3
[M+HCOO]- 514.15662 205.2
[M+CH3COO]- 528.17227 223.2
[M+Na-2H]- 490.13309 197.3
[M]+ 469.15787 199.4
[M]- 469.15897 199.4
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.