PubChemLite - Schembl7485184 (C28H42N4OS)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C(=O)NC2=NN=C(S2)NC[C@@H]3CCC4CC3C4(C)C)C(C)C

InChI

InChI=1S/C28H42N4OS/c1-15(2)19-11-21(16(3)4)24(22(12-19)17(5)6)25(33)30-27-32-31-26(34-27)29-14-18-9-10-20-13-23(18)28(20,7)8/h11-12,15-18,20,23H,9-10,13-14H2,1-8H3,(H,29,31)(H,30,32,33)/t18-,20?,23?/m0/s1

InChIKey

OMAWJNWJHOTMQU-QRGRWYIGSA-N

Compound name

N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-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]+	483.31520	236.5
[M+Na]+	505.29714	235.1
[M-H]-	481.30064	236.4
[M+NH4]+	500.34174	242.4
[M+K]+	521.27108	234.9
[M+H-H2O]+	465.30518	222.9
[M+HCOO]-	527.30612	236.8
[M+CH3COO]-	541.32177	253.4
[M+Na-2H]-	503.28259	231.3
[M]+	482.30737	250.2
[M]-	482.30847	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31520

236.5

[M+Na]+

505.29714

235.1

[M-H]-

481.30064

236.4

[M+NH4]+

500.34174

242.4

[M+K]+

521.27108

234.9

[M+H-H2O]+

465.30518

222.9

[M+HCOO]-

527.30612

236.8

[M+CH3COO]-

541.32177

253.4

[M+Na-2H]-

503.28259

231.3

[M]+

482.30737

250.2

[M]-

482.30847

250.2

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

Schembl7485184

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe