PubChemLite - 1-butanone, 1-(4-fluorophenyl)-4-(1,3,4,4a,5,6,11,11a-octahydro-2h-pyrido(4,3-b)carbazol-2-yl-, cis-, (e)-2-butenedioate (1:1) (C25H27FN2O)

Structural Information

Molecular Formula

SMILES

C1CN(C[C@@H]2[C@H]1CC3=C(C2)C4=CC=CC=C4N3)CCCC(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C25H27FN2O/c26-20-9-7-17(8-10-20)25(29)6-3-12-28-13-11-18-15-24-22(14-19(18)16-28)21-4-1-2-5-23(21)27-24/h1-2,4-5,7-10,18-19,27H,3,6,11-16H2/t18-,19-/m1/s1

InChIKey

NQGSVGDZGYYRHU-RTBURBONSA-N

Compound name

4-[(4aR,11aS)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]-1-(4-fluorophenyl)butan-1-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]+	391.21803	195.9
[M+Na]+	413.19997	201.2
[M-H]-	389.20347	198.4
[M+NH4]+	408.24457	207.9
[M+K]+	429.17391	192.1
[M+H-H2O]+	373.20801	184.2
[M+HCOO]-	435.20895	205.8
[M+CH3COO]-	449.22460	202.6
[M+Na-2H]-	411.18542	195.2
[M]+	390.21020	190.7
[M]-	390.21130	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21803

195.9

[M+Na]+

413.19997

201.2

[M-H]-

389.20347

198.4

[M+NH4]+

408.24457

207.9

[M+K]+

429.17391

192.1

[M+H-H2O]+

373.20801

184.2

[M+HCOO]-

435.20895

205.8

[M+CH3COO]-

449.22460

202.6

[M+Na-2H]-

411.18542

195.2

[M]+

390.21020

190.7

[M]-

390.21130

190.7

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

1-butanone, 1-(4-fluorophenyl)-4-(1,3,4,4a,5,6,11,11a-octahydro-2h-pyrido(4,3-b)carbazol-2-yl-, cis-, (e)-2-butenedioate (1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe