PubChemLite - 1h-pyrazole-5-heptanoic acid, 1-(4-fluorophenyl)-b,d-dihydroxy-4-(1-methylethyl)-3-[[[(4-methylphenyl)methyl]amino]carbonyl]-, sodium salt (1:1), (br,dr)- (C28H34FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CNC(=O)C2=NN(C(=C2C(C)C)CC[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F

InChI

InChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23-/m1/s1

InChIKey

LRVVTOGAGAXSRZ-DHIUTWEWSA-N

Compound name

(3R,5R)-7-[2-(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic 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]+	512.25554	224.0
[M+Na]+	534.23748	225.7
[M-H]-	510.24098	225.8
[M+NH4]+	529.28208	226.4
[M+K]+	550.21142	221.1
[M+H-H2O]+	494.24552	213.1
[M+HCOO]-	556.24646	234.8
[M+CH3COO]-	570.26211	244.2
[M+Na-2H]-	532.22293	215.0
[M]+	511.24771	224.5
[M]-	511.24881	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.25554

224.0

[M+Na]+

534.23748

225.7

[M-H]-

510.24098

225.8

[M+NH4]+

529.28208

226.4

[M+K]+

550.21142

221.1

[M+H-H2O]+

494.24552

213.1

[M+HCOO]-

556.24646

234.8

[M+CH3COO]-

570.26211

244.2

[M+Na-2H]-

532.22293

215.0

[M]+

511.24771

224.5

[M]-

511.24881

224.5

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

1h-pyrazole-5-heptanoic acid, 1-(4-fluorophenyl)-b,d-dihydroxy-4-(1-methylethyl)-3-[[[(4-methylphenyl)methyl]amino]carbonyl]-, sodium salt (1:1), (br,dr)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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