PubChemLite - 132418-38-3 (C28H27ClN6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC(=C(C(=C5)OC)OC)OC)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C28H27ClN6O3S2/c1-15-32-33-23-13-30-25(17-7-5-6-8-19(17)29)24-18-9-10-34(14-22(18)40-27(24)35(15)23)28(39)31-16-11-20(36-2)26(38-4)21(12-16)37-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,31,39)

InChIKey

XCKJBPARMBYPSQ-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-(3,4,5-trimethoxyphenyl)-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	595.13472	239.6
[M+Na]+	617.11666	250.9
[M-H]-	593.12016	248.3
[M+NH4]+	612.16126	245.2
[M+K]+	633.09060	248.0
[M+H-H2O]+	577.12470	230.9
[M+HCOO]-	639.12564	241.0
[M+CH3COO]-	653.14129	245.6
[M+Na-2H]-	615.10211	235.6
[M]+	594.12689	247.9
[M]-	594.12799	247.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.13472

239.6

[M+Na]+

617.11666

250.9

[M-H]-

593.12016

248.3

[M+NH4]+

612.16126

245.2

[M+K]+

633.09060

248.0

[M+H-H2O]+

577.12470

230.9

[M+HCOO]-

639.12564

241.0

[M+CH3COO]-

653.14129

245.6

[M+Na-2H]-

615.10211

235.6

[M]+

594.12689

247.9

[M]-

594.12799

247.9

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

132418-38-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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