CID 1605958

134068-40-9

Structural Information

Molecular Formula
C22H27N3O4
SMILES
CC(C)OC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNCCO)C=C1
InChI
InChI=1S/C22H27N3O4/c1-15(2)29-22(28)24-18-10-9-17-8-7-16-5-3-4-6-19(16)25(20(17)13-18)21(27)14-23-11-12-26/h3-6,9-10,13,15,23,26H,7-8,11-12,14H2,1-2H3,(H,24,28)
InChIKey
HOCASTTYVPLLEC-UHFFFAOYSA-N
Compound name
propan-2-yl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.20016 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20744 193.4
[M+Na]+ 420.18938 196.0
[M-H]- 396.19288 196.7
[M+NH4]+ 415.23398 203.3
[M+K]+ 436.16332 197.9
[M+H-H2O]+ 380.19742 185.6
[M+HCOO]- 442.19836 208.9
[M+CH3COO]- 456.21401 226.3
[M+Na-2H]- 418.17483 195.4
[M]+ 397.19961 191.7
[M]- 397.20071 191.7
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.