PubChemLite - Neoseptin 3 (C29H34N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C2=CC(=C(C=C2)N)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m0/s1

InChIKey

OACODUCFPHHCIH-SANMLTNESA-N

Compound name

tert-butyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate

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]+	475.25914	219.6
[M+Na]+	497.24108	220.8
[M-H]-	473.24458	226.3
[M+NH4]+	492.28568	225.0
[M+K]+	513.21502	216.5
[M+H-H2O]+	457.24912	209.1
[M+HCOO]-	519.25006	236.4
[M+CH3COO]-	533.26571	241.3
[M+Na-2H]-	495.22653	217.3
[M]+	474.25131	219.7
[M]-	474.25241	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.25914

219.6

[M+Na]+

497.24108

220.8

[M-H]-

473.24458

226.3

[M+NH4]+

492.28568

225.0

[M+K]+

513.21502

216.5

[M+H-H2O]+

457.24912

209.1

[M+HCOO]-

519.25006

236.4

[M+CH3COO]-

533.26571

241.3

[M+Na-2H]-

495.22653

217.3

[M]+

474.25131

219.7

[M]-

474.25241

219.7

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

Neoseptin 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe