CID 132934131

Icas#6.1

Structural Information

Molecular Formula
C21H29NO6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC[C@H](C)O)O)OC(=O)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C21H29NO6/c1-12(23)8-9-13(2)26-21-18(24)10-19(14(3)27-21)28-20(25)16-11-22-17-7-5-4-6-15(16)17/h4-7,11-14,18-19,21-24H,8-10H2,1-3H3/t12-,13+,14-,18+,19+,21+/m0/s1
InChIKey
QMIWMBOAIXYIKO-GNGVNREASA-N
Compound name
[(2S,3R,5R,6R)-5-hydroxy-6-[(2R,5S)-5-hydroxyhexan-2-yl]oxy-2-methyloxan-3-yl] 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20678 193.7
[M+Na]+ 414.18872 197.2
[M-H]- 390.19222 196.1
[M+NH4]+ 409.23332 202.8
[M+K]+ 430.16266 195.2
[M+H-H2O]+ 374.19676 186.1
[M+HCOO]- 436.19770 204.7
[M+CH3COO]- 450.21335 215.9
[M+Na-2H]- 412.17417 190.1
[M]+ 391.19895 195.1
[M]- 391.20005 195.1
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.