PubChemLite - Schembl13209939 (C28H21F2N3O4S)

Structural Information

Molecular Formula

SMILES

C1CC1S(=O)(=O)NC(=O)C2=C(C3=C(N2CC4=CC=CC=C4F)C=C(C5=CC=CC=C53)F)C6=CC=CNC6=O

InChI

InChI=1S/C28H21F2N3O4S/c29-21-10-4-1-6-16(21)15-33-23-14-22(30)18-7-2-3-8-19(18)24(23)25(20-9-5-13-31-27(20)34)26(33)28(35)32-38(36,37)17-11-12-17/h1-10,13-14,17H,11-12,15H2,(H,31,34)(H,32,35)

InChIKey

HCLBUTJLBDIQTJ-UHFFFAOYSA-N

Compound name

N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluorophenyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxamide

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]+	534.12938	218.2
[M+Na]+	556.11132	229.3
[M-H]-	532.11482	226.8
[M+NH4]+	551.15592	219.6
[M+K]+	572.08526	219.5
[M+H-H2O]+	516.11936	208.2
[M+HCOO]-	578.12030	229.7
[M+CH3COO]-	592.13595	225.0
[M+Na-2H]-	554.09677	218.9
[M]+	533.12155	223.3
[M]-	533.12265	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.12938

218.2

[M+Na]+

556.11132

229.3

[M-H]-

532.11482

226.8

[M+NH4]+

551.15592

219.6

[M+K]+

572.08526

219.5

[M+H-H2O]+

516.11936

208.2

[M+HCOO]-

578.12030

229.7

[M+CH3COO]-

592.13595

225.0

[M+Na-2H]-

554.09677

218.9

[M]+

533.12155

223.3

[M]-

533.12265

223.3

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

Schembl13209939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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