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]+ 438.238726 204.8
[M+Na]+ 460.220668 206.1
[M-H]- 436.224174 210.4
[M+NH4]+ 455.265273 210.7
[M+K]+ 476.194608 207.7
[M+H-H2O]+ 420.228710 194.5
[M+HCOO]- 482.229651 214.7
[M+CH3COO]- 496.245301 232.0
[M+Na-2H]- 458.206116 205.1
[M]+ 437.23090142 200.8
[M]- 437.23199858 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.