CID 42636651

1162264-07-4

Structural Information

Molecular Formula
C30H30FN5O3
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

compound 2d structure
2
Annotation Hits

2
References

15
Patents

527.2333 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.