PubChemLite - Nsc658778 (C27H29N3O11S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C(=O)C(=C(N=C2SC)C3=CC=C(C=C3)OC)C#N)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C27H29N3O11S/c1-13(31)37-12-20-22(38-14(2)32)23(39-15(3)33)24(40-16(4)34)26(41-20)30-25(35)19(11-28)21(29-27(30)42-6)17-7-9-18(36-5)10-8-17/h7-10,20,22-24,26H,12H2,1-6H3

InChIKey

VBKWLSVTZUNIFC-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[5-cyano-4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxopyrimidin-1-yl]oxan-2-yl]methyl acetate

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]+	604.15958	231.7
[M+Na]+	626.14152	237.1
[M-H]-	602.14502	237.0
[M+NH4]+	621.18612	229.7
[M+K]+	642.11546	237.9
[M+H-H2O]+	586.14956	214.8
[M+HCOO]-	648.15050	236.3
[M+CH3COO]-	662.16615	264.6
[M+Na-2H]-	624.12697	224.7
[M]+	603.15175	237.7
[M]-	603.15285	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.15958

231.7

[M+Na]+

626.14152

237.1

[M-H]-

602.14502

237.0

[M+NH4]+

621.18612

229.7

[M+K]+

642.11546

237.9

[M+H-H2O]+

586.14956

214.8

[M+HCOO]-

648.15050

236.3

[M+CH3COO]-

662.16615

264.6

[M+Na-2H]-

624.12697

224.7

[M]+

603.15175

237.7

[M]-

603.15285

237.7

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

Nsc658778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe