CID 91667821

53xt40j50q

Structural Information

Molecular Formula
C21H23NO9
SMILES
CC1=C(C=CC=C1NC2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)CO
InChI
InChI=1S/C21H23NO9/c1-10-11(9-23)5-4-8-13(10)22-14-7-3-2-6-12(14)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h2-8,15-18,21-26H,9H2,1H3,(H,27,28)/t15-,16-,17+,18-,21-/m0/s1
InChIKey
GQQNPPRHZMQONU-CURYNPBISA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[3-(hydroxymethyl)-2-methylanilino]benzoyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

433.13727 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14455 198.5
[M+Na]+ 456.12649 201.7
[M-H]- 432.12999 202.4
[M+NH4]+ 451.17109 202.4
[M+K]+ 472.10043 200.7
[M+H-H2O]+ 416.13453 189.4
[M+HCOO]- 478.13547 209.7
[M+CH3COO]- 492.15112 224.4
[M+Na-2H]- 454.11194 195.2
[M]+ 433.13672 197.2
[M]- 433.13782 197.2
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.