PubChemLite - Chembl1205330 (C27H18ClNO8)

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(=CC=C6)Cl

InChI

InChI=1S/C27H18ClNO8/c28-14-5-3-4-13(10-14)22-20(25(32)29-15-8-9-18-19(11-15)36-12-35-18)21(26(33)34)27(37-22)23(30)16-6-1-2-7-17(16)24(27)31/h1-11,20-22H,12H2,(H,29,32)(H,33,34)/t20-,21-,22-/m1/s1

InChIKey

ZVIILGALAVISEC-YPAWHYETSA-N

Compound name

(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-5'-(3-chlorophenyl)-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]+	520.07938	217.4
[M+Na]+	542.06132	225.5
[M-H]-	518.06482	233.1
[M+NH4]+	537.10592	228.4
[M+K]+	558.03526	224.1
[M+H-H2O]+	502.06936	214.1
[M+HCOO]-	564.07030	227.9
[M+CH3COO]-	578.08595	226.8
[M+Na-2H]-	540.04677	214.0
[M]+	519.07155	223.8
[M]-	519.07265	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.07938

217.4

[M+Na]+

542.06132

225.5

[M-H]-

518.06482

233.1

[M+NH4]+

537.10592

228.4

[M+K]+

558.03526

224.1

[M+H-H2O]+

502.06936

214.1

[M+HCOO]-

564.07030

227.9

[M+CH3COO]-

578.08595

226.8

[M+Na-2H]-

540.04677

214.0

[M]+

519.07155

223.8

[M]-

519.07265

223.8

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

Chembl1205330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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