CID 154699690

Ns00117434

Structural Information

Molecular Formula
C24H20Cl2N2O9
SMILES
C1=CC=C(C=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H20Cl2N2O9/c25-10-8-13(26)16-12(6-7-15(29)27-11-4-2-1-3-5-11)17(28-14(16)9-10)23(35)37-24-20(32)18(30)19(31)21(36-24)22(33)34/h1-9,18-21,24,28,30-32H,(H,27,29)(H,33,34)/b7-6+/t18-,19-,20+,21-,24?/m0/s1
InChIKey
ITRQKRDZGOCGMA-COEUMGADSA-N
Compound name
(2S,3S,4S,5R)-6-[3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.05457 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.06185 219.8
[M+Na]+ 573.04379 229.6
[M+NH4]+ 568.08839 221.4
[M+K]+ 589.01773 228.9
[M-H]- 549.04729 221.1
[M+Na-2H]- 571.02924 219.7
[M]+ 550.05402 221.5
[M]- 550.05512 221.5
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.