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 209.2
[M+Na]+ 522.15820 211.0
[M-H]- 498.16170 208.0
[M+NH4]+ 517.20280 209.8
[M+K]+ 538.13214 210.4
[M+H-H2O]+ 482.16624 202.0
[M+HCOO]- 544.16718 210.1
[M+CH3COO]- 558.18283 229.1
[M+Na-2H]- 520.14365 226.8
[M]+ 499.16843 206.8
[M]- 499.16953 206.8
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.