PubChemLite - Cbz-f-vm(o2)-ome (C25H30N2O7S)

Structural Information

Molecular Formula

SMILES

CON[C@@H](CC1=CC=CC=C1)C(=O)C(=O)/C=C/[C@H](CCS(=O)(=O)C)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C25H30N2O7S/c1-33-27-22(17-19-9-5-3-6-10-19)24(29)23(28)14-13-21(15-16-35(2,31)32)26-25(30)34-18-20-11-7-4-8-12-20/h3-14,21-22,27H,15-18H2,1-2H3,(H,26,30)/b14-13+/t21-,22+/m1/s1

InChIKey

ZKKAQFAYQHXOTP-WQHODERWSA-N

Compound name

benzyl N-[(E,3S,8S)-8-(methoxyamino)-1-methylsulfonyl-6,7-dioxo-9-phenylnon-4-en-3-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]+	503.18465	219.1
[M+Na]+	525.16659	218.1
[M-H]-	501.17009	223.2
[M+NH4]+	520.21119	223.7
[M+K]+	541.14053	215.4
[M+H-H2O]+	485.17463	209.1
[M+HCOO]-	547.17557	232.3
[M+CH3COO]-	561.19122	240.9
[M+Na-2H]-	523.15204	217.3
[M]+	502.17682	224.4
[M]-	502.17792	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.18465

219.1

[M+Na]+

525.16659

218.1

[M-H]-

501.17009

223.2

[M+NH4]+

520.21119

223.7

[M+K]+

541.14053

215.4

[M+H-H2O]+

485.17463

209.1

[M+HCOO]-

547.17557

232.3

[M+CH3COO]-

561.19122

240.9

[M+Na-2H]-

523.15204

217.3

[M]+

502.17682

224.4

[M]-

502.17792

224.4

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

Cbz-f-vm(o2)-ome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe