PubChemLite - Bms184394 (C26H28O3)

Structural Information

Molecular Formula

SMILES

CC1(CCC(C2=C1C=CC(=C2)[C@H](C3=CC4=C(C=C3)C=C(C=C4)C(=O)O)O)(C)C)C

InChI

InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1

InChIKey

AYAJZQYENGWICE-QHCPKHFHSA-N

Compound name

6-[(S)-hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic 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]+	389.21114	196.5
[M+Na]+	411.19308	203.6
[M-H]-	387.19658	202.0
[M+NH4]+	406.23768	212.5
[M+K]+	427.16702	197.9
[M+H-H2O]+	371.20112	188.1
[M+HCOO]-	433.20206	208.6
[M+CH3COO]-	447.21771	205.1
[M+Na-2H]-	409.17853	197.7
[M]+	388.20331	195.5
[M]-	388.20441	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.21114

196.5

[M+Na]+

411.19308

203.6

[M-H]-

387.19658

202.0

[M+NH4]+

406.23768

212.5

[M+K]+

427.16702

197.9

[M+H-H2O]+

371.20112

188.1

[M+HCOO]-

433.20206

208.6

[M+CH3COO]-

447.21771

205.1

[M+Na-2H]-

409.17853

197.7

[M]+

388.20331

195.5

[M]-

388.20441

195.5

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

Bms184394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe