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]+ 438.238726 205.6
[M+Na]+ 460.220668 207.1
[M-H]- 436.224174 211.0
[M+NH4]+ 455.265273 211.5
[M+K]+ 476.194608 208.1
[M+H-H2O]+ 420.228710 194.9
[M+HCOO]- 482.229651 216.4
[M+CH3COO]- 496.245301 211.3
[M+Na-2H]- 458.206116 206.7
[M]+ 437.23090142 202.0
[M]- 437.23199858 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.