PubChemLite - Managlinat dialanetil (C21H33N4O6PS)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](C)NP(=O)(C1=CC=C(O1)C2=C(SC(=N2)N)CC(C)C)N[C@@H](C)C(=O)OCC

InChI

InChI=1S/C21H33N4O6PS/c1-7-29-19(26)13(5)24-32(28,25-14(6)20(27)30-8-2)17-10-9-15(31-17)18-16(11-12(3)4)33-21(22)23-18/h9-10,12-14H,7-8,11H2,1-6H3,(H2,22,23)(H2,24,25,28)/t13-,14-/m0/s1

InChIKey

BYKBUQDQTLDNLE-KBPBESRZSA-N

Compound name

ethyl (2S)-2-[[[5-[2-amino-5-(2-methylpropyl)-1,3-thiazol-4-yl]furan-2-yl]-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

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]+	501.19313	220.5
[M+Na]+	523.17507	221.5
[M-H]-	499.17857	225.4
[M+NH4]+	518.21967	227.6
[M+K]+	539.14901	222.6
[M+H-H2O]+	483.18311	210.0
[M+HCOO]-	545.18405	240.7
[M+CH3COO]-	559.19970	247.4
[M+Na-2H]-	521.16052	212.8
[M]+	500.18530	228.9
[M]-	500.18640	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19313

220.5

[M+Na]+

523.17507

221.5

[M-H]-

499.17857

225.4

[M+NH4]+

518.21967

227.6

[M+K]+

539.14901

222.6

[M+H-H2O]+

483.18311

210.0

[M+HCOO]-

545.18405

240.7

[M+CH3COO]-

559.19970

247.4

[M+Na-2H]-

521.16052

212.8

[M]+

500.18530

228.9

[M]-

500.18640

228.9

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

Managlinat dialanetil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe