PubChemLite - 77563-16-7 (C29H40N4O2S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=NC2=C(S1)C=C(C=C2)N(C(C)CN3CCN(CC3)CCC4=CC=CC=C4)C(=O)CC

InChI

InChI=1S/C29H40N4O2S/c1-4-6-20-35-29-30-26-13-12-25(21-27(26)36-29)33(28(34)5-2)23(3)22-32-18-16-31(17-19-32)15-14-24-10-8-7-9-11-24/h7-13,21,23H,4-6,14-20,22H2,1-3H3

InChIKey

UEZLMTYBTFJPIP-UHFFFAOYSA-N

Compound name

N-(2-butoxy-1,3-benzothiazol-6-yl)-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide

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]+	509.29448	225.9
[M+Na]+	531.27642	227.9
[M-H]-	507.27992	232.0
[M+NH4]+	526.32102	231.3
[M+K]+	547.25036	222.1
[M+H-H2O]+	491.28446	214.0
[M+HCOO]-	553.28540	235.4
[M+CH3COO]-	567.30105	247.2
[M+Na-2H]-	529.26187	221.0
[M]+	508.28665	230.5
[M]-	508.28775	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.29448

225.9

[M+Na]+

531.27642

227.9

[M-H]-

507.27992

232.0

[M+NH4]+

526.32102

231.3

[M+K]+

547.25036

222.1

[M+H-H2O]+

491.28446

214.0

[M+HCOO]-

553.28540

235.4

[M+CH3COO]-

567.30105

247.2

[M+Na-2H]-

529.26187

221.0

[M]+

508.28665

230.5

[M]-

508.28775

230.5

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

77563-16-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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