PubChemLite - Sibrafiban (C20H28N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1CCN(CC1)C(=O)[C@H](C)NC(=O)C2=CC=C(C=C2)/C(=N/O)/N

InChI

InChI=1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1

InChIKey

WBNUCLPUOSXSNJ-ZDUSSCGKSA-N

Compound name

ethyl 2-[1-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetate

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]+	421.20818	197.7
[M+Na]+	443.19012	197.0
[M-H]-	419.19362	200.8
[M+NH4]+	438.23472	204.1
[M+K]+	459.16406	196.8
[M+H-H2O]+	403.19816	187.7
[M+HCOO]-	465.19910	213.9
[M+CH3COO]-	479.21475	233.0
[M+Na-2H]-	441.17557	193.9
[M]+	420.20035	195.2
[M]-	420.20145	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.20818

197.7

[M+Na]+

443.19012

197.0

[M-H]-

419.19362

200.8

[M+NH4]+

438.23472

204.1

[M+K]+

459.16406

196.8

[M+H-H2O]+

403.19816

187.7

[M+HCOO]-

465.19910

213.9

[M+CH3COO]-

479.21475

233.0

[M+Na-2H]-

441.17557

193.9

[M]+

420.20035

195.2

[M]-

420.20145

195.2

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

Sibrafiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe