CID 3077220

Carbamic acid, (5-((hexylamino)acetyl)-10,11-dihydro-5h-dibenz(b,f)azepin-3-yl)-, ethyl ester

Structural Information

Molecular Formula
C25H33N3O3
SMILES
CCCCCCNCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
InChI
InChI=1S/C25H33N3O3/c1-3-5-6-9-16-26-18-24(29)28-22-11-8-7-10-19(22)12-13-20-14-15-21(17-23(20)28)27-25(30)31-4-2/h7-8,10-11,14-15,17,26H,3-6,9,12-13,16,18H2,1-2H3,(H,27,30)
InChIKey
ZMUKEANQXDTOKG-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(hexylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

423.2522 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.25948 204.1
[M+Na]+ 446.24142 206.3
[M-H]- 422.24492 208.0
[M+NH4]+ 441.28602 213.8
[M+K]+ 462.21536 206.7
[M+H-H2O]+ 406.24946 195.5
[M+HCOO]- 468.25040 220.8
[M+CH3COO]- 482.26605 233.7
[M+Na-2H]- 444.22687 205.8
[M]+ 423.25165 204.2
[M]- 423.25275 204.2
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

patents stripe