PubChemLite - Nsc656912 (C18H25N3O10)

Structural Information

Molecular Formula

SMILES

CC1(OC2C(C(OC2O1)C3N(C4C(CO3)OC(C4O)N5C=CC(=O)NC5=O)O)OC)C

InChI

InChI=1S/C18H25N3O10/c1-18(2)30-13-11(26-3)12(29-16(13)31-18)15-21(25)9-7(6-27-15)28-14(10(9)23)20-5-4-8(22)19-17(20)24/h4-5,7,9-16,23,25H,6H2,1-3H3,(H,19,22,24)

InChIKey

CSKKTMQXCLOLOC-UHFFFAOYSA-N

Compound name

1-[1,7-dihydroxy-2-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-6-yl]pyrimidine-2,4-dione

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]+	444.16128	196.9
[M+Na]+	466.14322	204.6
[M-H]-	442.14672	205.0
[M+NH4]+	461.18782	202.7
[M+K]+	482.11716	207.0
[M+H-H2O]+	426.15126	194.4
[M+HCOO]-	488.15220	201.2
[M+CH3COO]-	502.16785	205.2
[M+Na-2H]-	464.12867	192.5
[M]+	443.15345	201.6
[M]-	443.15455	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.16128

196.9

[M+Na]+

466.14322

204.6

[M-H]-

442.14672

205.0

[M+NH4]+

461.18782

202.7

[M+K]+

482.11716

207.0

[M+H-H2O]+

426.15126

194.4

[M+HCOO]-

488.15220

201.2

[M+CH3COO]-

502.16785

205.2

[M+Na-2H]-

464.12867

192.5

[M]+

443.15345

201.6

[M]-

443.15455

201.7

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

Nsc656912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe