CID 15955605

Chembl223609

Structural Information

Molecular Formula
C26H27NO3
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3O1)C4=CC=C(C=C4)COCCC(=C)C
InChI
InChI=1S/C26H27NO3/c1-4-26(21-13-11-20(12-14-21)18-29-17-15-19(2)3)25(28)23-9-7-16-27(23)22-8-5-6-10-24(22)30-26/h5-14,16H,2,4,15,17-18H2,1,3H3
InChIKey
DUVFPCXHKKBYNG-UHFFFAOYSA-N
Compound name
6-ethyl-6-[4-(3-methylbut-3-enoxymethyl)phenyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.1991 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.20638 200.5
[M+Na]+ 424.18832 207.3
[M-H]- 400.19182 209.2
[M+NH4]+ 419.23292 213.7
[M+K]+ 440.16226 205.4
[M+H-H2O]+ 384.19636 192.7
[M+HCOO]- 446.19730 216.8
[M+CH3COO]- 460.21295 209.7
[M+Na-2H]- 422.17377 201.3
[M]+ 401.19855 202.1
[M]- 401.19965 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.