Ua 644 (C24H37N2O9PS2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(SCCOC(=O)C(C)(C)C)SCCOC(=O)C(C)(C)C

InChI

InChI=1S/C24H37N2O9PS2/c1-16-14-26(22(30)25-19(16)27)18-9-8-17(35-18)15-34-36(31,37-12-10-32-20(28)23(2,3)4)38-13-11-33-21(29)24(5,6)7/h8-9,14,17-18H,10-13,15H2,1-7H3,(H,25,27,30)/t17-,18+/m0/s1

InChIKey

JPSQPAYUWJAMSP-ZWKOTPCHSA-N

Compound name

2-[2-(2,2-dimethylpropanoyloxy)ethylsulfanyl-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]sulfanylethyl 2,2-dimethylpropanoate

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]+	593.175076	232.6
[M+Na]+	615.157018	234.1
[M-H]-	591.160524	233.8
[M+NH4]+	610.201623	233.9
[M+K]+	631.130958	233.2
[M+H-H2O]+	575.165060	223.2
[M+HCOO]-	637.166001	240.0
[M+CH3COO]-	651.181651	248.7
[M+Na-2H]-	613.142466	230.1
[M]+	592.16725142	244.2
[M]-	592.16834858	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.175076

232.6

[M+Na]+

615.157018

234.1

[M-H]-

591.160524

233.8

[M+NH4]+

610.201623

233.9

[M+K]+

631.130958

233.2

[M+H-H2O]+

575.165060

223.2

[M+HCOO]-

637.166001

240.0

[M+CH3COO]-

651.181651

248.7

[M+Na-2H]-

613.142466

230.1

[M]+

592.16725142

244.2

[M]-

592.16834858

244.2

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

Ua 644

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe