PubChemLite - 121661-31-2 (C27H31NO4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C2=C(C(=NC3=CC=CC=C32)C(C)C)/C=C/C(CC(CC(=O)O)O)O)C

InChI

InChI=1S/C27H31NO4/c1-16(2)27-23(10-9-20(29)14-21(30)15-25(31)32)26(19-12-17(3)11-18(4)13-19)22-7-5-6-8-24(22)28-27/h5-13,16,20-21,29-30H,14-15H2,1-4H3,(H,31,32)/b10-9+

InChIKey

BTARQJLCQDITRC-MDZDMXLPSA-N

Compound name

(E)-7-[4-(3,5-dimethylphenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic 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]+	434.23258	208.5
[M+Na]+	456.21452	212.6
[M-H]-	432.21802	210.2
[M+NH4]+	451.25912	215.5
[M+K]+	472.18846	206.8
[M+H-H2O]+	416.22256	199.6
[M+HCOO]-	478.22350	219.2
[M+CH3COO]-	492.23915	229.8
[M+Na-2H]-	454.19997	203.6
[M]+	433.22475	209.5
[M]-	433.22585	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.23258

208.5

[M+Na]+

456.21452

212.6

[M-H]-

432.21802

210.2

[M+NH4]+

451.25912

215.5

[M+K]+

472.18846

206.8

[M+H-H2O]+

416.22256

199.6

[M+HCOO]-

478.22350

219.2

[M+CH3COO]-

492.23915

229.8

[M+Na-2H]-

454.19997

203.6

[M]+

433.22475

209.5

[M]-

433.22585

209.5

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

121661-31-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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