PubChemLite - 142695-08-7 (C26H28N2O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)S[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CC3=CC=CC=C3[C@H]4CCC[C@H](N4C2=O)C(=O)O

InChI

InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m0/s1

InChIKey

AIEZUMPHACQOGT-BJESRGMDSA-N

Compound name

(4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid

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]+	481.17918	209.0
[M+Na]+	503.16112	215.6
[M+NH4]+	498.20572	213.2
[M+K]+	519.13506	210.4
[M-H]-	479.16462	210.6
[M+Na-2H]-	501.14657	210.8
[M]+	480.17135	210.4
[M]-	480.17245	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17918

209.0

[M+Na]+

503.16112

215.6

[M+NH4]+

498.20572

213.2

[M+K]+

519.13506

210.4

[M-H]-

479.16462

210.6

[M+Na-2H]-

501.14657

210.8

[M]+

480.17135

210.4

[M]-

480.17245

210.4

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

142695-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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