PubChemLite - L-lactyl-2-diphospho-5'-guanosine(3-) (C13H19N5O13P2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O

InChI

InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H,24,25)(H,26,27)(H3,14,16,17,21)/t4-,5+,7+,8+,11+/m0/s1

InChIKey

JAIRGSHHKMPRGE-LJRSMJOYSA-N

Compound name

(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoic 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]+	516.05278	199.9
[M+Na]+	538.03472	203.2
[M-H]-	514.03822	194.5
[M+NH4]+	533.07932	199.5
[M+K]+	554.00866	200.4
[M+H-H2O]+	498.04276	184.7
[M+HCOO]-	560.04370	202.0
[M+CH3COO]-	574.05935	233.6
[M+Na-2H]-	536.02017	196.5
[M]+	515.04495	196.8
[M]-	515.04605	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.05278

199.9

[M+Na]+

538.03472

203.2

[M-H]-

514.03822

194.5

[M+NH4]+

533.07932

199.5

[M+K]+

554.00866

200.4

[M+H-H2O]+

498.04276

184.7

[M+HCOO]-

560.04370

202.0

[M+CH3COO]-

574.05935

233.6

[M+Na-2H]-

536.02017

196.5

[M]+

515.04495

196.8

[M]-

515.04605

196.8

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

L-lactyl-2-diphospho-5'-guanosine(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe