PubChemLite - Bilh 434 (C29H19Cl2N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)C(=O)[C@@]3(C2=O)[C@@H]([C@@H]([C@@H](O3)C4=CC(=C(C=C4)Cl)Cl)C(=O)NC5=CC=C(C=C5)C6=CSN=N6)C(=O)O

InChI

InChI=1S/C29H19Cl2N3O6S/c1-13-2-8-17-18(10-13)26(36)29(25(17)35)23(28(38)39)22(24(40-29)15-5-9-19(30)20(31)11-15)27(37)32-16-6-3-14(4-7-16)21-12-41-34-33-21/h2-12,22-24H,1H3,(H,32,37)(H,38,39)/t22-,23-,24-,29+/m0/s1

InChIKey

KNRVCCXHLSHTFW-HGPRPZRGSA-N

Compound name

(2R,3'R,4'S,5'R)-5'-(3,4-dichlorophenyl)-5-methyl-1,3-dioxo-4'-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]spiro[indene-2,2'-oxolane]-3'-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]+	608.04448	238.6
[M+Na]+	630.02642	248.6
[M-H]-	606.02992	253.4
[M+NH4]+	625.07102	247.0
[M+K]+	646.00036	244.1
[M+H-H2O]+	590.03446	233.7
[M+HCOO]-	652.03540	241.8
[M+CH3COO]-	666.05105	246.2
[M+Na-2H]-	628.01187	231.0
[M]+	607.03665	247.9
[M]-	607.03775	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.04448

238.6

[M+Na]+

630.02642

248.6

[M-H]-

606.02992

253.4

[M+NH4]+

625.07102

247.0

[M+K]+

646.00036

244.1

[M+H-H2O]+

590.03446

233.7

[M+HCOO]-

652.03540

241.8

[M+CH3COO]-

666.05105

246.2

[M+Na-2H]-

628.01187

231.0

[M]+

607.03665

247.9

[M]-

607.03775

247.9

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

Bilh 434

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe