CID 101713005

3'-naadp

Structural Information

Molecular Formula
C21H28N6O18P3
SMILES
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O)C(=O)O
InChI
InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-15(30)16(44-46(33,34)35)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)14(29)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKey
GFNQFHVWGPUVBW-HISDBWNOSA-O
Compound name
1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.0673 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.07458 231.4
[M+Na]+ 768.05652 238.1
[M-H]- 744.06002 228.1
[M+NH4]+ 763.10112 233.1
[M+K]+ 784.03046 236.6
[M+H-H2O]+ 728.06456 219.5
[M+HCOO]- 790.06550 234.9
[M+CH3COO]- 804.08115 238.8
[M+Na-2H]- 766.04197 226.7
[M]+ 745.06675 238.2
[M]- 745.06785 238.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.