PubChemLite - 853314-18-8 (C28H30ClNO4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)C4=CC=C(O4)C5=C(C=CC(=C5)Cl)OC)C(=O)C1)C

InChI

InChI=1S/C28H30ClNO4/c1-27(2)11-17-24(19(31)13-27)26(25-18(30-17)12-28(3,4)14-20(25)32)23-9-8-22(34-23)16-10-15(29)6-7-21(16)33-5/h6-10,26,30H,11-14H2,1-5H3

InChIKey

DGOFKEJVDJIDOV-UHFFFAOYSA-N

Compound name

9-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione

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]+	480.19362	217.0
[M+Na]+	502.17556	226.9
[M-H]-	478.17906	226.5
[M+NH4]+	497.22016	230.4
[M+K]+	518.14950	220.4
[M+H-H2O]+	462.18360	207.9
[M+HCOO]-	524.18454	223.2
[M+CH3COO]-	538.20019	225.3
[M+Na-2H]-	500.16101	213.8
[M]+	479.18579	219.5
[M]-	479.18689	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19362

217.0

[M+Na]+

502.17556

226.9

[M-H]-

478.17906

226.5

[M+NH4]+

497.22016

230.4

[M+K]+

518.14950

220.4

[M+H-H2O]+

462.18360

207.9

[M+HCOO]-

524.18454

223.2

[M+CH3COO]-

538.20019

225.3

[M+Na-2H]-

500.16101

213.8

[M]+

479.18579

219.5

[M]-

479.18689

219.5

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

853314-18-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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