CID 71752187

119733-44-7

Structural Information

Molecular Formula
C24H25Cl2NO8
SMILES
CN([C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20+,21-,23-/m0/s1
InChIKey
IFPBIAXQORQOIY-BQOQXNJCSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

525.0957 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.10298 212.6
[M+Na]+ 548.08492 217.0
[M-H]- 524.08842 219.1
[M+NH4]+ 543.12952 217.3
[M+K]+ 564.05886 215.2
[M+H-H2O]+ 508.09296 206.2
[M+HCOO]- 570.09390 212.9
[M+CH3COO]- 584.10955 242.1
[M+Na-2H]- 546.07037 208.2
[M]+ 525.09515 215.2
[M]- 525.09625 215.2
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

patents stripe