CID 1008294

78816-61-2

Structural Information

Molecular Formula
C25H31N3O4
SMILES
CC(C)OC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCN4CCOCC4)C=C1
InChI
InChI=1S/C25H31N3O4/c1-18(2)32-25(30)26-21-10-9-20-8-7-19-5-3-4-6-22(19)28(23(20)17-21)24(29)11-12-27-13-15-31-16-14-27/h3-6,9-10,17-18H,7-8,11-16H2,1-2H3,(H,26,30)
InChIKey
CQIURCSQCDFSBD-UHFFFAOYSA-N
Compound name
propan-2-yl N-[11-(3-morpholin-4-ylpropanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

437.23145 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23873 204.8
[M+Na]+ 460.22067 206.1
[M-H]- 436.22417 210.4
[M+NH4]+ 455.26527 210.7
[M+K]+ 476.19461 207.7
[M+H-H2O]+ 420.22871 194.5
[M+HCOO]- 482.22965 214.7
[M+CH3COO]- 496.24530 232.0
[M+Na-2H]- 458.20612 205.1
[M]+ 437.23090 200.8
[M]- 437.23200 200.8
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.