PubChemLite - Biphenylindanone a (C30H30O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2CC(C(=O)C2=C1C)C3CCCC3)OCC4=CC(=CC=C4)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C30H30O4/c1-18-19(2)28-25(15-26(29(28)31)22-7-3-4-8-22)16-27(18)34-17-20-6-5-9-24(14-20)21-10-12-23(13-11-21)30(32)33/h5-6,9-14,16,22,26H,3-4,7-8,15,17H2,1-2H3,(H,32,33)

InChIKey

KMKBEESNZAPKMP-UHFFFAOYSA-N

Compound name

4-[3-[(2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydroinden-5-yl)oxymethyl]phenyl]benzoic 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]+	455.22170	212.9
[M+Na]+	477.20364	218.2
[M-H]-	453.20714	225.5
[M+NH4]+	472.24824	225.0
[M+K]+	493.17758	211.8
[M+H-H2O]+	437.21168	204.6
[M+HCOO]-	499.21262	229.7
[M+CH3COO]-	513.22827	221.4
[M+Na-2H]-	475.18909	205.2
[M]+	454.21387	212.8
[M]-	454.21497	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.22170

212.9

[M+Na]+

477.20364

218.2

[M-H]-

453.20714

225.5

[M+NH4]+

472.24824

225.0

[M+K]+

493.17758

211.8

[M+H-H2O]+

437.21168

204.6

[M+HCOO]-

499.21262

229.7

[M+CH3COO]-

513.22827

221.4

[M+Na-2H]-

475.18909

205.2

[M]+

454.21387

212.8

[M]-

454.21497

212.8

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

Biphenylindanone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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