PubChemLite - Dtxsid101026400 (C21H23N4O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H23N4O8P/c1-13-11-25(21(28)23-19(13)26)18-9-8-17(32-18)12-31-34(29,24-14(2)20(27)30-3)33-16-6-4-15(10-22)5-7-16/h4-9,11,14,17-18H,12H2,1-3H3,(H,24,29)(H,23,26,28)/t14-,17-,18+,34?/m0/s1

InChIKey

VCGSSOZAMBQBFC-JKNRZQSOSA-N

Compound name

methyl (2S)-2-[[(4-cyanophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

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]+	491.13262	205.2
[M+Na]+	513.11456	211.1
[M-H]-	489.11806	208.4
[M+NH4]+	508.15916	207.6
[M+K]+	529.08850	209.9
[M+H-H2O]+	473.12260	186.2
[M+HCOO]-	535.12354	222.8
[M+CH3COO]-	549.13919	244.1
[M+Na-2H]-	511.10001	202.3
[M]+	490.12479	204.6
[M]-	490.12589	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.13262

205.2

[M+Na]+

513.11456

211.1

[M-H]-

489.11806

208.4

[M+NH4]+

508.15916

207.6

[M+K]+

529.08850

209.9

[M+H-H2O]+

473.12260

186.2

[M+HCOO]-

535.12354

222.8

[M+CH3COO]-

549.13919

244.1

[M+Na-2H]-

511.10001

202.3

[M]+

490.12479

204.6

[M]-

490.12589

204.6

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

Dtxsid101026400

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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