CID 657525

78816-43-0

Structural Information

Molecular Formula
C27H34N4O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CCN4CCN5CCCC5C4)C=C1
InChI
InChI=1S/C27H34N4O3/c1-2-34-27(33)28-22-12-11-21-10-9-20-6-3-4-8-24(20)31(25(21)18-22)26(32)13-15-29-16-17-30-14-5-7-23(30)19-29/h3-4,6,8,11-12,18,23H,2,5,7,9-10,13-17,19H2,1H3,(H,28,33)
InChIKey
CGUZVNGKGNOPPX-UHFFFAOYSA-N
Compound name
ethyl N-[11-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2631 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.27038 213.2
[M+Na]+ 485.25232 215.1
[M-H]- 461.25582 218.0
[M+NH4]+ 480.29692 220.9
[M+K]+ 501.22626 212.6
[M+H-H2O]+ 445.26036 202.1
[M+HCOO]- 507.26130 221.9
[M+CH3COO]- 521.27695 218.0
[M+Na-2H]- 483.23777 211.1
[M]+ 462.26255 207.5
[M]- 462.26365 207.5
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.