PubChemLite - 2306193-99-5 (C26H33FN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O)O

InChI

InChI=1S/C26H33FN4O5S/c1-14-20(37-13-29-14)15-5-6-16(19(33)9-15)11-28-22(34)18-10-17(32)12-31(18)23(35)21(25(2,3)4)30-24(36)26(27)7-8-26/h5-6,9,13,17-18,21,32-33H,7-8,10-12H2,1-4H3,(H,28,34)(H,30,36)/t17-,18+,21-/m1/s1

InChIKey

OKBLHQUBMCCFKE-LVCYWYKZSA-N

Compound name

(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

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]+	533.22288	209.2
[M+Na]+	555.20482	212.6
[M-H]-	531.20832	215.8
[M+NH4]+	550.24942	211.7
[M+K]+	571.17876	207.9
[M+H-H2O]+	515.21286	204.4
[M+HCOO]-	577.21380	216.9
[M+CH3COO]-	591.22945	245.2
[M+Na-2H]-	553.19027	204.1
[M]+	532.21505	212.6
[M]-	532.21615	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.22288

209.2

[M+Na]+

555.20482

212.6

[M-H]-

531.20832

215.8

[M+NH4]+

550.24942

211.7

[M+K]+

571.17876

207.9

[M+H-H2O]+

515.21286

204.4

[M+HCOO]-

577.21380

216.9

[M+CH3COO]-

591.22945

245.2

[M+Na-2H]-

553.19027

204.1

[M]+

532.21505

212.6

[M]-

532.21615

212.6

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

2306193-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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