PubChemLite - Mk-8457 (C24H25F3N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)NC2=NC=CC(=N2)C(F)(F)F)C3=CN=C(S3)[C@]4(CC[C@@H](C(C4)(C)C)C(=O)O)O

InChI

InChI=1S/C24H25F3N4O3S/c1-13-8-14(10-15(9-13)30-21-28-7-5-18(31-21)24(25,26)27)17-11-29-20(35-17)23(34)6-4-16(19(32)33)22(2,3)12-23/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)/t16-,23-/m1/s1

InChIKey

LDDBKIFZPGDEND-WAIKUNEKSA-N

Compound name

(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-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]+	507.16722	213.4
[M+Na]+	529.14916	220.8
[M-H]-	505.15266	216.2
[M+NH4]+	524.19376	220.4
[M+K]+	545.12310	213.9
[M+H-H2O]+	489.15720	202.1
[M+HCOO]-	551.15814	218.0
[M+CH3COO]-	565.17379	236.8
[M+Na-2H]-	527.13461	211.5
[M]+	506.15939	210.1
[M]-	506.16049	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.16722

213.4

[M+Na]+

529.14916

220.8

[M-H]-

505.15266

216.2

[M+NH4]+

524.19376

220.4

[M+K]+

545.12310

213.9

[M+H-H2O]+

489.15720

202.1

[M+HCOO]-

551.15814

218.0

[M+CH3COO]-

565.17379

236.8

[M+Na-2H]-

527.13461

211.5

[M]+

506.15939

210.1

[M]-

506.16049

210.1

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

Mk-8457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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