PubChemLite - Schembl7990704 (C26H36N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N(CCCCCC(=O)OC[C@H]1O[C@H](CS1)N2C=CC(=NC2=O)N)CC3=CC=CC=C3

InChI

InChI=1S/C26H36N4O6S/c1-26(2,3)36-25(33)29(16-19-10-6-4-7-11-19)14-9-5-8-12-22(31)34-17-23-35-21(18-37-23)30-15-13-20(27)28-24(30)32/h4,6-7,10-11,13,15,21,23H,5,8-9,12,14,16-18H2,1-3H3,(H2,27,28,32)/t21-,23+/m1/s1

InChIKey

CMEXLTZIYXMRMW-GGAORHGYSA-N

Compound name

[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

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]+	533.24281	229.3
[M+Na]+	555.22475	230.5
[M-H]-	531.22825	236.8
[M+NH4]+	550.26935	232.2
[M+K]+	571.19869	229.0
[M+H-H2O]+	515.23279	218.9
[M+HCOO]-	577.23373	240.6
[M+CH3COO]-	591.24938	249.2
[M+Na-2H]-	553.21020	225.8
[M]+	532.23498	235.9
[M]-	532.23608	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.24281

229.3

[M+Na]+

555.22475

230.5

[M-H]-

531.22825

236.8

[M+NH4]+

550.26935

232.2

[M+K]+

571.19869

229.0

[M+H-H2O]+

515.23279

218.9

[M+HCOO]-

577.23373

240.6

[M+CH3COO]-

591.24938

249.2

[M+Na-2H]-

553.21020

225.8

[M]+

532.23498

235.9

[M]-

532.23608

235.9

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

Schembl7990704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe