PubChemLite - 853315-26-1 (C27H28FNO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)OCC4=CC=C(C=C4)F)C(=O)OC

InChI

InChI=1S/C27H28FNO4/c1-16-23(26(31)32-4)24(25-21(29-16)13-27(2,3)14-22(25)30)18-6-5-7-20(12-18)33-15-17-8-10-19(28)11-9-17/h5-12,24,29H,13-15H2,1-4H3

InChIKey

DHFHSIULJLOUCM-UHFFFAOYSA-N

Compound name

methyl 4-[3-[(4-fluorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

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]+	450.20751	211.4
[M+Na]+	472.18945	218.5
[M-H]-	448.19295	217.7
[M+NH4]+	467.23405	221.1
[M+K]+	488.16339	212.4
[M+H-H2O]+	432.19749	199.6
[M+HCOO]-	494.19843	223.8
[M+CH3COO]-	508.21408	233.5
[M+Na-2H]-	470.17490	209.0
[M]+	449.19968	210.8
[M]-	449.20078	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.20751

211.4

[M+Na]+

472.18945

218.5

[M-H]-

448.19295

217.7

[M+NH4]+

467.23405

221.1

[M+K]+

488.16339

212.4

[M+H-H2O]+

432.19749

199.6

[M+HCOO]-

494.19843

223.8

[M+CH3COO]-

508.21408

233.5

[M+Na-2H]-

470.17490

209.0

[M]+

449.19968

210.8

[M]-

449.20078

210.8

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

853315-26-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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