PubChemLite - Chembl1206810 (C27H17Cl2NO8)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)[C@H]3[C@H](OC4([C@H]3C(=O)O)C(=O)C5=CC=CC=C5C4=O)C6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C27H17Cl2NO8/c28-16-7-5-12(9-17(16)29)22-20(25(33)30-13-6-8-18-19(10-13)37-11-36-18)21(26(34)35)27(38-22)23(31)14-3-1-2-4-15(14)24(27)32/h1-10,20-22H,11H2,(H,30,33)(H,34,35)/t20-,21-,22-/m1/s1

InChIKey

SCNAEUUVEJJBIN-YPAWHYETSA-N

Compound name

(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[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]+	554.04042	225.6
[M+Na]+	576.02236	234.8
[M-H]-	552.02586	240.8
[M+NH4]+	571.06696	236.0
[M+K]+	591.99630	232.8
[M+H-H2O]+	536.03040	222.9
[M+HCOO]-	598.03134	231.1
[M+CH3COO]-	612.04699	234.4
[M+Na-2H]-	574.00781	220.9
[M]+	553.03259	234.0
[M]-	553.03369	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.04042

225.6

[M+Na]+

576.02236

234.8

[M-H]-

552.02586

240.8

[M+NH4]+

571.06696

236.0

[M+K]+

591.99630

232.8

[M+H-H2O]+

536.03040

222.9

[M+HCOO]-

598.03134

231.1

[M+CH3COO]-

612.04699

234.4

[M+Na-2H]-

574.00781

220.9

[M]+

553.03259

234.0

[M]-

553.03369

234.0

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

Chembl1206810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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