PubChemLite - Bemcentinib (C30H34N8)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76

InChI

InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1

InChIKey

KXMZDGSRSGHMMK-VWLOTQADSA-N

Compound name

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

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]+	507.29793	226.5
[M+Na]+	529.27987	234.7
[M-H]-	505.28337	236.4
[M+NH4]+	524.32447	230.7
[M+K]+	545.25381	227.9
[M+H-H2O]+	489.28791	212.1
[M+HCOO]-	551.28885	235.1
[M+CH3COO]-	565.30450	230.4
[M+Na-2H]-	527.26532	223.3
[M]+	506.29010	218.0
[M]-	506.29120	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.29793

226.5

[M+Na]+

529.27987

234.7

[M-H]-

505.28337

236.4

[M+NH4]+

524.32447

230.7

[M+K]+

545.25381

227.9

[M+H-H2O]+

489.28791

212.1

[M+HCOO]-

551.28885

235.1

[M+CH3COO]-

565.30450

230.4

[M+Na-2H]-

527.26532

223.3

[M]+

506.29010

218.0

[M]-

506.29120

218.0

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

Bemcentinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe