PubChemLite - Chembl1205329 (C27H19NO8)

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

InChI

InChI=1S/C27H19NO8/c29-23-16-8-4-5-9-17(16)24(30)27(23)21(26(32)33)20(22(36-27)14-6-2-1-3-7-14)25(31)28-15-10-11-18-19(12-15)35-13-34-18/h1-12,20-22H,13H2,(H,28,31)(H,32,33)/t20-,21-,22-/m1/s1

InChIKey

AUJJOTPRSJZPAI-YPAWHYETSA-N

Compound name

(3'S,4'R,5'S)-4'-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dioxo-5'-phenylspiro[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]+	486.11833	207.2
[M+Na]+	508.10027	213.6
[M-H]-	484.10377	222.5
[M+NH4]+	503.14487	218.2
[M+K]+	524.07421	213.4
[M+H-H2O]+	468.10831	203.2
[M+HCOO]-	530.10925	222.1
[M+CH3COO]-	544.12490	216.7
[M+Na-2H]-	506.08572	205.0
[M]+	485.11050	210.5
[M]-	485.11160	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.11833

207.2

[M+Na]+

508.10027

213.6

[M-H]-

484.10377

222.5

[M+NH4]+

503.14487

218.2

[M+K]+

524.07421

213.4

[M+H-H2O]+

468.10831

203.2

[M+HCOO]-

530.10925

222.1

[M+CH3COO]-

544.12490

216.7

[M+Na-2H]-

506.08572

205.0

[M]+

485.11050

210.5

[M]-

485.11160

210.5

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

Chembl1205329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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