Ns00117434 (C24H20Cl2N2O9)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	551.061846	216.2
[M+Na]+	573.043788	222.0
[M-H]-	549.047294	220.6
[M+NH4]+	568.088393	218.9
[M+K]+	589.017728	218.2
[M+H-H2O]+	533.051830	210.3
[M+HCOO]-	595.052771	217.6
[M+CH3COO]-	609.068421	240.5
[M+Na-2H]-	571.029236	211.5
[M]+	550.05402142	220.4
[M]-	550.05511858	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.061846

216.2

[M+Na]+

573.043788

222.0

[M-H]-

549.047294

220.6

[M+NH4]+

568.088393

218.9

[M+K]+

589.017728

218.2

[M+H-H2O]+

533.051830

210.3

[M+HCOO]-

595.052771

217.6

[M+CH3COO]-

609.068421

240.5

[M+Na-2H]-

571.029236

211.5

[M]+

550.05402142

220.4

[M]-

550.05511858

220.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00117434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe