PubChemLite - (+/-)-4-[(n-benzyl-n-tert-butoxycarbonyl-6-aminohexyl)-amino]-1-[2-hydroxymethyl]- 1,3-oxathiolan-5-yl]-2(1h)-pyrimidinone (C26H36N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N(CCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CS[C@H](O2)CO)CC3=CC=CC=C3

InChI

InChI=1S/C26H36N4O6S/c1-26(2,3)36-25(34)29(16-19-10-6-4-7-11-19)14-9-5-8-12-21(32)27-20-13-15-30(24(33)28-20)22-18-37-23(17-31)35-22/h4,6-7,10-11,13,15,22-23,31H,5,8-9,12,14,16-18H2,1-3H3,(H,27,28,32,33)/t22-,23+/m1/s1

InChIKey

YRUQFGZZZYSNHO-PKTZIBPZSA-N

Compound name

tert-butyl N-benzyl-N-[6-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexyl]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]+	533.24281	228.4
[M+Na]+	555.22475	229.1
[M-H]-	531.22825	235.1
[M+NH4]+	550.26935	230.8
[M+K]+	571.19869	227.2
[M+H-H2O]+	515.23279	218.3
[M+HCOO]-	577.23373	238.9
[M+CH3COO]-	591.24938	247.6
[M+Na-2H]-	553.21020	225.6
[M]+	532.23498	234.2
[M]-	532.23608	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.24281

228.4

[M+Na]+

555.22475

229.1

[M-H]-

531.22825

235.1

[M+NH4]+

550.26935

230.8

[M+K]+

571.19869

227.2

[M+H-H2O]+

515.23279

218.3

[M+HCOO]-

577.23373

238.9

[M+CH3COO]-

591.24938

247.6

[M+Na-2H]-

553.21020

225.6

[M]+

532.23498

234.2

[M]-

532.23608

234.2

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

(+/-)-4-[(n-benzyl-n-tert-butoxycarbonyl-6-aminohexyl)-amino]-1-[2-hydroxymethyl]- 1,3-oxathiolan-5-yl]-2(1h)-pyrimidinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe