CID 192612

152832-30-9

Structural Information

Molecular Formula
C21H21NO10
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)C(=O)O
InChI
InChI=1S/C21H21NO10/c1-9-10(18(26)27)6-4-8-12(9)22-13-7-3-2-5-11(13)20(30)32-21-16(25)14(23)15(24)17(31-21)19(28)29/h2-8,14-17,21-25H,1H3,(H,26,27)(H,28,29)/t14-,15-,16+,17-,21-/m0/s1
InChIKey
QTCMFDMVQUHRND-QYRAFCHESA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3-carboxy-2-methylanilino)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

447.11655 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.12383 198.7
[M+Na]+ 470.10577 201.5
[M-H]- 446.10927 202.7
[M+NH4]+ 465.15037 201.8
[M+K]+ 486.07971 201.7
[M+H-H2O]+ 430.11381 189.7
[M+HCOO]- 492.11475 209.3
[M+CH3COO]- 506.13040 227.6
[M+Na-2H]- 468.09122 194.7
[M]+ 447.11600 197.6
[M]- 447.11710 197.6
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.