CID 156963543

Naadph

Structural Information

Molecular Formula
C21H29N6O18P3
SMILES
C1C=CN(C=C1C(=O)O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C21H29N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1,3-4,7-8,10-11,13-16,19-20,28-30H,2,5-6H2,(H,31,32)(H,36,37)(H,38,39)(H2,22,23,24)(H2,33,34,35)
InChIKey
XIOOWIZIIAKBFO-UHFFFAOYSA-N
Compound name
1-[5-[[[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

438
References

0
Patents

746.07513 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.082406 235.4
[M+Na]+ 769.064348 239.4
[M-H]- 745.067854 231.9
[M+NH4]+ 764.108953 235.3
[M+K]+ 785.038288 239.0
[M+H-H2O]+ 729.072390 221.8
[M+HCOO]- 791.073331 237.0
[M+CH3COO]- 805.088981 240.8
[M+Na-2H]- 767.049796 227.3
[M]+ 746.07458142 227.6
[M]- 746.07567858 227.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.