PubChemLite - Z-cha-gser-z (C27H35N3O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C[C@@H](C(=O)NC(CO)NC(=O)OCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H35N3O6/c31-17-24(30-27(34)36-19-22-14-8-3-9-15-22)29-25(32)23(16-20-10-4-1-5-11-20)28-26(33)35-18-21-12-6-2-7-13-21/h2-3,6-9,12-15,20,23-24,31H,1,4-5,10-11,16-19H2,(H,28,33)(H,29,32)(H,30,34)/t23-,24?/m0/s1

InChIKey

KQPFQWZVTCJQGB-UXMRNZNESA-N

Compound name

benzyl N-[(2S)-3-cyclohexyl-1-[[2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

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]+	498.25988	216.1
[M+Na]+	520.24182	210.6
[M-H]-	496.24532	220.9
[M+NH4]+	515.28642	218.9
[M+K]+	536.21576	209.2
[M+H-H2O]+	480.24986	204.7
[M+HCOO]-	542.25080	231.3
[M+CH3COO]-	556.26645	242.5
[M+Na-2H]-	518.22727	213.4
[M]+	497.25205	211.6
[M]-	497.25315	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.25988

216.1

[M+Na]+

520.24182

210.6

[M-H]-

496.24532

220.9

[M+NH4]+

515.28642

218.9

[M+K]+

536.21576

209.2

[M+H-H2O]+

480.24986

204.7

[M+HCOO]-

542.25080

231.3

[M+CH3COO]-

556.26645

242.5

[M+Na-2H]-

518.22727

213.4

[M]+

497.25205

211.6

[M]-

497.25315

211.6

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

Z-cha-gser-z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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