PubChemLite - Schembl13209944 (C28H20F2N4O6S)

Structural Information

Molecular Formula

SMILES

C1CC1S(=O)(=O)NC(=O)C2=C(C3=C(N2CC4=C(C=CC(=C4)[N+](=O)[O-])F)C=C(C5=CC=CC=C53)F)C6=CC=CNC6=O

InChI

InChI=1S/C28H20F2N4O6S/c29-21-10-7-16(34(37)38)12-15(21)14-33-23-13-22(30)18-4-1-2-5-19(18)24(23)25(20-6-3-11-31-27(20)35)26(33)28(36)32-41(39,40)17-8-9-17/h1-7,10-13,17H,8-9,14H2,(H,31,35)(H,32,36)

InChIKey

CMQBYCOSTHFPAV-UHFFFAOYSA-N

Compound name

N-cyclopropylsulfonyl-5-fluoro-3-[(2-fluoro-5-nitrophenyl)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]+	579.11448	218.9
[M+Na]+	601.09642	226.4
[M-H]-	577.09992	227.2
[M+NH4]+	596.14102	217.0
[M+K]+	617.07036	213.5
[M+H-H2O]+	561.10446	212.9
[M+HCOO]-	623.10540	230.5
[M+CH3COO]-	637.12105	247.2
[M+Na-2H]-	599.08187	223.6
[M]+	578.10665	221.7
[M]-	578.10775	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.11448

218.9

[M+Na]+

601.09642

226.4

[M-H]-

577.09992

227.2

[M+NH4]+

596.14102

217.0

[M+K]+

617.07036

213.5

[M+H-H2O]+

561.10446

212.9

[M+HCOO]-

623.10540

230.5

[M+CH3COO]-

637.12105

247.2

[M+Na-2H]-

599.08187

223.6

[M]+

578.10665

221.7

[M]-

578.10775

221.7

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

Schembl13209944

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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