PubChemLite - Schembl7484749 (C32H38N4OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NCC(C3=CC=CC=C3)C4=CC=CC=C4)C(C)C

InChI

InChI=1S/C32H38N4OS/c1-20(2)25-17-26(21(3)4)29(27(18-25)22(5)6)30(37)34-32-36-35-31(38-32)33-19-28(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-18,20-22,28H,19H2,1-6H3,(H,33,35)(H,34,36,37)

InChIKey

RYNMAWYFXZZUSK-UHFFFAOYSA-N

Compound name

N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2,4,6-tri(propan-2-yl)benzamide

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]+	527.28388	230.5
[M+Na]+	549.26582	232.2
[M-H]-	525.26932	240.0
[M+NH4]+	544.31042	234.5
[M+K]+	565.23976	225.7
[M+H-H2O]+	509.27386	219.2
[M+HCOO]-	571.27480	242.0
[M+CH3COO]-	585.29045	254.4
[M+Na-2H]-	547.25127	223.5
[M]+	526.27605	232.8
[M]-	526.27715	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.28388

230.5

[M+Na]+

549.26582

232.2

[M-H]-

525.26932

240.0

[M+NH4]+

544.31042

234.5

[M+K]+

565.23976

225.7

[M+H-H2O]+

509.27386

219.2

[M+HCOO]-

571.27480

242.0

[M+CH3COO]-

585.29045

254.4

[M+Na-2H]-

547.25127

223.5

[M]+

526.27605

232.8

[M]-

526.27715

232.8

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

Schembl7484749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe