PubChemLite - Nsc645745 (C21H25N3O10S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N=C(N(C2=O)C)SC)N(C1=O)C3C(C(C(CO3)OC(=O)C)OC(=O)C)OC(=O)C)O

InChI

InChI=1S/C21H25N3O10S/c1-8-14(28)13-17(22-21(35-6)23(5)19(13)30)24(18(8)29)20-16(34-11(4)27)15(33-10(3)26)12(7-31-20)32-9(2)25/h12,15-16,20,28H,7H2,1-6H3

InChIKey

JJZKTUIJKAGXHH-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-(5-hydroxy-3,6-dimethyl-2-methylsulfanyl-4,7-dioxopyrido[2,3-d]pyrimidin-8-yl)oxan-3-yl] 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]+	512.13335	211.9
[M+Na]+	534.11529	219.4
[M-H]-	510.11879	215.5
[M+NH4]+	529.15989	213.9
[M+K]+	550.08923	219.1
[M+H-H2O]+	494.12333	203.1
[M+HCOO]-	556.12427	217.3
[M+CH3COO]-	570.13992	244.4
[M+Na-2H]-	532.10074	207.3
[M]+	511.12552	223.1
[M]-	511.12662	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.13335

211.9

[M+Na]+

534.11529

219.4

[M-H]-

510.11879

215.5

[M+NH4]+

529.15989

213.9

[M+K]+

550.08923

219.1

[M+H-H2O]+

494.12333

203.1

[M+HCOO]-

556.12427

217.3

[M+CH3COO]-

570.13992

244.4

[M+Na-2H]-

532.10074

207.3

[M]+

511.12552

223.1

[M]-

511.12662

223.1

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

Nsc645745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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