PubChemLite - 1293946-41-4 (C27H34N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C2=C(C=C(C=C2C)C)C)[C@H](C3=C(C=C(C=C3C)C)C)N

InChI

InChI=1S/C27H34N2O2S/c1-16-8-10-23(11-9-16)32(30,31)29-27(25-21(6)14-18(3)15-22(25)7)26(28)24-19(4)12-17(2)13-20(24)5/h8-15,26-27,29H,28H2,1-7H3/t26-,27-/m0/s1

InChIKey

XAXZXGHDWDUHFH-SVBPBHIXSA-N

Compound name

N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide

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]+	451.24138	211.4
[M+Na]+	473.22332	217.8
[M-H]-	449.22682	220.8
[M+NH4]+	468.26792	220.4
[M+K]+	489.19726	211.5
[M+H-H2O]+	433.23136	201.9
[M+HCOO]-	495.23230	225.7
[M+CH3COO]-	509.24795	243.0
[M+Na-2H]-	471.20877	207.0
[M]+	450.23355	214.6
[M]-	450.23465	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.24138

211.4

[M+Na]+

473.22332

217.8

[M-H]-

449.22682

220.8

[M+NH4]+

468.26792

220.4

[M+K]+

489.19726

211.5

[M+H-H2O]+

433.23136

201.9

[M+HCOO]-

495.23230

225.7

[M+CH3COO]-

509.24795

243.0

[M+Na-2H]-

471.20877

207.0

[M]+

450.23355

214.6

[M]-

450.23465

214.6

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

1293946-41-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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