CID 126961081

[(1r,2r,3r,4r,5s,6r)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 2-(1h-indol-3-yl)acetate

Structural Information

Molecular Formula
C22H29NO12
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-18(31)16(29)15(28)17(30)20(21)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16-,17-,18+,19-,20-,21-,22+/m1/s1
InChIKey
CTIMKKNHIWVXHA-ICRLQBCGSA-N
Compound name
[(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 2-(1H-indol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

499.16898 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.17626 212.8
[M+Na]+ 522.15820 217.7
[M+NH4]+ 517.20280 212.4
[M+K]+ 538.13214 221.5
[M-H]- 498.16170 211.2
[M+Na-2H]- 520.14365 207.6
[M]+ 499.16843 212.1
[M]- 499.16953 212.1
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.