PubChemLite - Osip-486823 (C29H28FNO4)

Structural Information

Molecular Formula

SMILES

CC\1=C(C2=C(/C1=C\C3=CC(=C(C(=C3)OC)OC)OC)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4

InChI

InChI=1S/C29H28FNO4/c1-18-23(12-20-13-26(33-2)29(35-4)27(14-20)34-3)22-11-10-21(30)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19/h5-15H,16-17H2,1-4H3,(H,31,32)/b23-12-

InChIKey

KATLSKIJHJJAEB-FMCGGJTJSA-N

Compound name

N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetamide

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]+	474.20751	218.5
[M+Na]+	496.18945	225.9
[M-H]-	472.19295	228.3
[M+NH4]+	491.23405	229.1
[M+K]+	512.16339	219.8
[M+H-H2O]+	456.19749	207.6
[M+HCOO]-	518.19843	239.2
[M+CH3COO]-	532.21408	242.3
[M+Na-2H]-	494.17490	215.0
[M]+	473.19968	223.9
[M]-	473.20078	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.20751

218.5

[M+Na]+

496.18945

225.9

[M-H]-

472.19295

228.3

[M+NH4]+

491.23405

229.1

[M+K]+

512.16339

219.8

[M+H-H2O]+

456.19749

207.6

[M+HCOO]-

518.19843

239.2

[M+CH3COO]-

532.21408

242.3

[M+Na-2H]-

494.17490

215.0

[M]+

473.19968

223.9

[M]-

473.20078

223.9

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

Osip-486823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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