Sun-c5174 (C22H29FN4O2)

Structural Information

Molecular Formula

SMILES

CN1C=CC2=C1[C@H](CCN(C2=O)CCCN3CCN(CC3)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C22H29FN4O2/c1-24-11-7-19-21(24)20(28)8-12-27(22(19)29)10-2-9-25-13-15-26(16-14-25)18-5-3-17(23)4-6-18/h3-7,11,20,28H,2,8-10,12-16H2,1H3/t20-/m0/s1

InChIKey

KBZUFSZQLVRGPR-FQEVSTJZSA-N

Compound name

(8S)-5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-8-hydroxy-1-methyl-7,8-dihydro-6H-pyrrolo[3,2-c]azepin-4-one

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]+	401.234726	199.5
[M+Na]+	423.216668	204.5
[M-H]-	399.220174	202.7
[M+NH4]+	418.261273	206.5
[M+K]+	439.190608	201.2
[M+H-H2O]+	383.224710	186.2
[M+HCOO]-	445.225651	208.3
[M+CH3COO]-	459.241301	205.4
[M+Na-2H]-	421.202116	194.9
[M]+	400.22690142	192.0
[M]-	400.22799858	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.234726

199.5

[M+Na]+

423.216668

204.5

[M-H]-

399.220174

202.7

[M+NH4]+

418.261273

206.5

[M+K]+

439.190608

201.2

[M+H-H2O]+

383.224710

186.2

[M+HCOO]-

445.225651

208.3

[M+CH3COO]-

459.241301

205.4

[M+Na-2H]-

421.202116

194.9

[M]+

400.22690142

192.0

[M]-

400.22799858

192.0

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

Sun-c5174

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe