PubChemLite - Blu-945 (C28H37FN6O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](CN1C2=C3C=NC(=CC3=C(C=C2)C(C)C)NC4=NC(=NC=C4)N5CC[C@H]([C@H](C5)F)OC)CS(=O)(=O)C

InChI

InChI=1S/C28H37FN6O3S/c1-17(2)20-6-7-24(35-14-19(18(35)3)16-39(5,36)37)22-13-31-27(12-21(20)22)32-26-8-10-30-28(33-26)34-11-9-25(38-4)23(29)15-34/h6-8,10,12-13,17-19,23,25H,9,11,14-16H2,1-5H3,(H,30,31,32,33)/t18-,19-,23+,25-/m1/s1

InChIKey

LIMFPAAAIVQRRD-BCGVJQADSA-N

Compound name

N-[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine

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]+	557.27048	239.3
[M+Na]+	579.25242	242.4
[M-H]-	555.25592	242.5
[M+NH4]+	574.29702	231.5
[M+K]+	595.22636	238.5
[M+H-H2O]+	539.26046	218.8
[M+HCOO]-	601.26140	239.8
[M+CH3COO]-	615.27705	257.6
[M+Na-2H]-	577.23787	234.4
[M]+	556.26265	247.3
[M]-	556.26375	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.27048

239.3

[M+Na]+

579.25242

242.4

[M-H]-

555.25592

242.5

[M+NH4]+

574.29702

231.5

[M+K]+

595.22636

238.5

[M+H-H2O]+

539.26046

218.8

[M+HCOO]-

601.26140

239.8

[M+CH3COO]-

615.27705

257.6

[M+Na-2H]-

577.23787

234.4

[M]+

556.26265

247.3

[M]-

556.26375

247.3

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

Blu-945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe