PubChemLite - 155857-42-4 (C29H27ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=CS5(=O)=O)NC6=CC(=CC=C6)Cl

InChI

InChI=1S/C29H27ClN2O5S/c1-16-7-9-24-27-21(14-37-24)25(36-3)13-31-12-20(26(16)27)19-8-10-23(35-2)28-22(15-38(33,34)29(19)28)32-18-6-4-5-17(30)11-18/h4-6,8,10-16,20,24,32H,7,9H2,1-3H3/b25-13+,31-12?

InChIKey

SHTVVAHOIMTISX-MMMBWKPUSA-N

Compound name

N-(3-chlorophenyl)-4-methoxy-7-[(12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraen-9-yl]-1,1-dioxo-1-benzothiophen-3-amine

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]+	551.14021	220.0
[M+Na]+	573.12215	226.0
[M-H]-	549.12565	225.2
[M+NH4]+	568.16675	225.3
[M+K]+	589.09609	224.1
[M+H-H2O]+	533.13019	214.9
[M+HCOO]-	595.13113	222.8
[M+CH3COO]-	609.14678	221.5
[M+Na-2H]-	571.10760	214.1
[M]+	550.13238	224.2
[M]-	550.13348	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.14021

220.0

[M+Na]+

573.12215

226.0

[M-H]-

549.12565

225.2

[M+NH4]+

568.16675

225.3

[M+K]+

589.09609

224.1

[M+H-H2O]+

533.13019

214.9

[M+HCOO]-

595.13113

222.8

[M+CH3COO]-

609.14678

221.5

[M+Na-2H]-

571.10760

214.1

[M]+

550.13238

224.2

[M]-

550.13348

224.2

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

155857-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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