CID 1381246

102636-76-0

Structural Information

Molecular Formula
C25H31N3O4
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCCN4CCOCC4)C=C1
InChI
InChI=1S/C25H31N3O4/c1-2-32-25(30)26-21-12-11-20-10-9-19-6-3-4-7-22(19)28(23(20)18-21)24(29)8-5-13-27-14-16-31-17-15-27/h3-4,6-7,11-12,18H,2,5,8-10,13-17H2,1H3,(H,26,30)
InChIKey
HDPZQXOHGOOZAK-UHFFFAOYSA-N
Compound name
ethyl N-[11-(4-morpholin-4-ylbutanoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.23145 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23873 205.6
[M+Na]+ 460.22067 207.1
[M-H]- 436.22417 211.0
[M+NH4]+ 455.26527 211.5
[M+K]+ 476.19461 208.1
[M+H-H2O]+ 420.22871 194.9
[M+HCOO]- 482.22965 216.4
[M+CH3COO]- 496.24530 211.3
[M+Na-2H]- 458.20612 206.7
[M]+ 437.23090 202.0
[M]- 437.23200 202.0
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.