PubChemLite - 3-fluoro-4-{[(2r)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)acetyl]amino}benzoic acid (C23H26FNO4)

Structural Information

Molecular Formula

SMILES

CC1(CCC(C2=C1C=CC(=C2)[C@H](C(=O)NC3=C(C=C(C=C3)C(=O)O)F)O)(C)C)C

InChI

InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1

InChIKey

AANFHDFOMFRLLR-LJQANCHMSA-N

Compound name

3-fluoro-4-[[(2R)-2-hydroxy-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino]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]+	400.19188	194.1
[M+Na]+	422.17382	200.4
[M-H]-	398.17732	197.6
[M+NH4]+	417.21842	208.5
[M+K]+	438.14776	196.4
[M+H-H2O]+	382.18186	186.6
[M+HCOO]-	444.18280	207.1
[M+CH3COO]-	458.19845	224.5
[M+Na-2H]-	420.15927	193.4
[M]+	399.18405	192.1
[M]-	399.18515	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.19188

194.1

[M+Na]+

422.17382

200.4

[M-H]-

398.17732

197.6

[M+NH4]+

417.21842

208.5

[M+K]+

438.14776

196.4

[M+H-H2O]+

382.18186

186.6

[M+HCOO]-

444.18280

207.1

[M+CH3COO]-

458.19845

224.5

[M+Na-2H]-

420.15927

193.4

[M]+

399.18405

192.1

[M]-

399.18515

192.1

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

3-fluoro-4-{[(2r)-2-hydroxy-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)acetyl]amino}benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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