PubChemLite - L-threonylcarbamoyladenylate (C15H21N6O11P)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)O)NC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O

InChI

InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1

InChIKey

GHLUPQUHEIJRCU-DWVDDHQFSA-N

Compound name

(2S,3R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxycarbonylamino]-3-hydroxybutanoic acid

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]+	493.10788	203.8
[M+Na]+	515.08982	205.7
[M-H]-	491.09332	197.7
[M+NH4]+	510.13442	203.5
[M+K]+	531.06376	204.7
[M+H-H2O]+	475.09786	187.3
[M+HCOO]-	537.09880	205.8
[M+CH3COO]-	551.11445	234.2
[M+Na-2H]-	513.07527	206.1
[M]+	492.10005	210.5
[M]-	492.10115	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.10788

203.8

[M+Na]+

515.08982

205.7

[M-H]-

491.09332

197.7

[M+NH4]+

510.13442

203.5

[M+K]+

531.06376

204.7

[M+H-H2O]+

475.09786

187.3

[M+HCOO]-

537.09880

205.8

[M+CH3COO]-

551.11445

234.2

[M+Na-2H]-

513.07527

206.1

[M]+

492.10005

210.5

[M]-

492.10115

210.5

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

L-threonylcarbamoyladenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe