78816-43-0 (C27H34N4O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	463.270376	213.2
[M+Na]+	485.252318	215.1
[M-H]-	461.255824	218.0
[M+NH4]+	480.296923	220.9
[M+K]+	501.226258	212.6
[M+H-H2O]+	445.260360	202.1
[M+HCOO]-	507.261301	221.9
[M+CH3COO]-	521.276951	218.0
[M+Na-2H]-	483.237766	211.1
[M]+	462.26255142	207.5
[M]-	462.26364858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.270376

213.2

[M+Na]+

485.252318

215.1

[M-H]-

461.255824

218.0

[M+NH4]+

480.296923

220.9

[M+K]+

501.226258

212.6

[M+H-H2O]+

445.260360

202.1

[M+HCOO]-

507.261301

221.9

[M+CH3COO]-

521.276951

218.0

[M+Na-2H]-

483.237766

211.1

[M]+

462.26255142

207.5

[M]-

462.26364858

207.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

78816-43-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe