PubChemLite - 1162264-07-4 (C30H30FN5O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1CCOCC1)N2C3=C(C=C(C=C3)/C=C\4/C5=C(C=C(C=C5)F)OCC6=CC=CC=C64)N=C2NC(=O)N

InChI

InChI=1S/C30H30FN5O3/c1-19(17-35-10-12-38-13-11-35)36-27-9-6-20(15-26(27)33-30(36)34-29(32)37)14-25-23-5-3-2-4-21(23)18-39-28-16-22(31)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H3,32,33,34,37)/b25-14+/t19-/m1/s1

InChIKey

YPCLDHGBEKZGEB-RUDKWAFVSA-N

Compound name

[5-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(2R)-1-morpholin-4-ylpropan-2-yl]benzimidazol-2-yl]urea

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]+	528.24058	229.4
[M+Na]+	550.22252	234.7
[M-H]-	526.22602	238.1
[M+NH4]+	545.26712	231.7
[M+K]+	566.19646	233.0
[M+H-H2O]+	510.23056	216.8
[M+HCOO]-	572.23150	238.4
[M+CH3COO]-	586.24715	234.2
[M+Na-2H]-	548.20797	227.8
[M]+	527.23275	224.8
[M]-	527.23385	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.24058

229.4

[M+Na]+

550.22252

234.7

[M-H]-

526.22602

238.1

[M+NH4]+

545.26712

231.7

[M+K]+

566.19646

233.0

[M+H-H2O]+

510.23056

216.8

[M+HCOO]-

572.23150

238.4

[M+CH3COO]-

586.24715

234.2

[M+Na-2H]-

548.20797

227.8

[M]+

527.23275

224.8

[M]-

527.23385

224.8

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

1162264-07-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe