PubChemLite - 2-butanol deriv. 5 (C29H36N2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1=CC=CC=C1SCC(CC2=C(C3=CC=CC=C3C=C2)C(=O)NC(C)(C)C)O

InChI

InChI=1S/C29H36N2O3S/c1-28(2,3)30-26(33)23-13-9-10-14-24(23)35-18-21(32)17-20-16-15-19-11-7-8-12-22(19)25(20)27(34)31-29(4,5)6/h7-16,21,32H,17-18H2,1-6H3,(H,30,33)(H,31,34)

InChIKey

DPXOXISAOYTUJS-UHFFFAOYSA-N

Compound name

N-tert-butyl-2-[3-[2-(tert-butylcarbamoyl)phenyl]sulfanyl-2-hydroxypropyl]naphthalene-1-carboxamide

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]+	493.25194	221.6
[M+Na]+	515.23388	223.1
[M-H]-	491.23738	226.0
[M+NH4]+	510.27848	228.7
[M+K]+	531.20782	218.1
[M+H-H2O]+	475.24192	213.0
[M+HCOO]-	537.24286	230.6
[M+CH3COO]-	551.25851	244.3
[M+Na-2H]-	513.21933	221.5
[M]+	492.24411	224.4
[M]-	492.24521	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.25194

221.6

[M+Na]+

515.23388

223.1

[M-H]-

491.23738

226.0

[M+NH4]+

510.27848

228.7

[M+K]+

531.20782

218.1

[M+H-H2O]+

475.24192

213.0

[M+HCOO]-

537.24286

230.6

[M+CH3COO]-

551.25851

244.3

[M+Na-2H]-

513.21933

221.5

[M]+

492.24411

224.4

[M]-

492.24521

224.4

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

2-butanol deriv. 5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe