PubChemLite - 148927-60-0 (C26H42N4O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2CCN(CC2)S(=O)(=O)C[C@@]34CC[C@@H](C3(C)C)C[C@@H]4NC(=O)[C@H](CCS(=O)(=O)C)N

InChI

InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1

InChIKey

MWIASLNTAGRGGA-ZJPWWDJASA-N

Compound name

(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-[[4-(2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-2-bicyclo[2.2.1]heptanyl]-4-methylsulfonylbutanamide

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]+	555.26692	225.7
[M+Na]+	577.24886	227.2
[M-H]-	553.25236	228.5
[M+NH4]+	572.29346	235.9
[M+K]+	593.22280	224.0
[M+H-H2O]+	537.25690	222.2
[M+HCOO]-	599.25784	225.5
[M+CH3COO]-	613.27349	248.8
[M+Na-2H]-	575.23431	227.0
[M]+	554.25909	227.5
[M]-	554.26019	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.26692

225.7

[M+Na]+

577.24886

227.2

[M-H]-

553.25236

228.5

[M+NH4]+

572.29346

235.9

[M+K]+

593.22280

224.0

[M+H-H2O]+

537.25690

222.2

[M+HCOO]-

599.25784

225.5

[M+CH3COO]-

613.27349

248.8

[M+Na-2H]-

575.23431

227.0

[M]+

554.25909

227.5

[M]-

554.26019

227.5

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

148927-60-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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