PubChemLite - 1013753-99-5 (C23H29N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NCC1=CC=CC=C1OC)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C23H29N3O5S/c1-17(22(27)24-16-19-8-6-7-11-21(19)31-2)25-23(28)18-12-14-26(15-13-18)32(29,30)20-9-4-3-5-10-20/h3-11,17-18H,12-16H2,1-2H3,(H,24,27)(H,25,28)/t17-/m0/s1

InChIKey

RCWXKFCEGKXUIN-KRWDZBQOSA-N

Compound name

1-(benzenesulfonyl)-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-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]+	460.19008	206.0
[M+Na]+	482.17202	206.5
[M-H]-	458.17552	212.3
[M+NH4]+	477.21662	211.4
[M+K]+	498.14596	202.9
[M+H-H2O]+	442.18006	195.7
[M+HCOO]-	504.18100	217.1
[M+CH3COO]-	518.19665	233.9
[M+Na-2H]-	480.15747	205.7
[M]+	459.18225	205.2
[M]-	459.18335	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19008

206.0

[M+Na]+

482.17202

206.5

[M-H]-

458.17552

212.3

[M+NH4]+

477.21662

211.4

[M+K]+

498.14596

202.9

[M+H-H2O]+

442.18006

195.7

[M+HCOO]-

504.18100

217.1

[M+CH3COO]-

518.19665

233.9

[M+Na-2H]-

480.15747

205.7

[M]+

459.18225

205.2

[M]-

459.18335

205.2

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

1013753-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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