PubChemLite - Bms-599626 (C27H27FN8O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=NN2C=C1NC(=O)OC[C@@H]3COCCN3)NC4=CC5=C(C=C4)N(N=C5)CC6=CC(=CC=C6)F

InChI

InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1

InChIKey

LUJZZYWHBDHDQX-QFIPXVFZSA-N

Compound name

[(3S)-morpholin-3-yl]methyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

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]+	531.22628	223.8
[M+Na]+	553.20822	236.9
[M+NH4]+	548.25282	227.0
[M+K]+	569.18216	234.6
[M-H]-	529.21172	229.0
[M+Na-2H]-	551.19367	229.6
[M]+	530.21845	226.8
[M]-	530.21955	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.22628

223.8

[M+Na]+

553.20822

236.9

[M+NH4]+

548.25282

227.0

[M+K]+

569.18216

234.6

[M-H]-

529.21172

229.0

[M+Na-2H]-

551.19367

229.6

[M]+

530.21845

226.8

[M]-

530.21955

226.8

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

Bms-599626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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