CID 445301

3-aminomethyl-pyridinium-adenine-dinucleotide

Structural Information

Molecular Formula
C21H30N7O13P2
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)O)O)O)CN
InChI
InChI=1S/C21H29N7O13P2/c22-4-10-2-1-3-27(5-10)20-16(31)14(29)11(39-20)6-37-42(33,34)41-43(35,36)38-7-12-15(30)17(32)21(40-12)28-9-26-13-18(23)24-8-25-19(13)28/h1-3,5,8-9,11-12,14-17,20-21,29-32H,4,6-7,22H2,(H3-,23,24,25,33,34,35,36)/p+1/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1
InChIKey
HMCRLFVYYFBZEZ-PLEFRAQWSA-O
Compound name
[[(2R,3S,4R,5R)-5-[3-(aminomethyl)pyridin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.1377 Da
Monoisotopic Mass

-8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.14498 229.1
[M+Na]+ 673.12692 236.0
[M-H]- 649.13042 222.6
[M+NH4]+ 668.17152 230.6
[M+K]+ 689.10086 236.7
[M+H-H2O]+ 633.13496 216.4
[M+HCOO]- 695.13590 232.4
[M+CH3COO]- 709.15155 236.3
[M+Na-2H]- 671.11237 226.1
[M]+ 650.13715 241.5
[M]- 650.13825 241.5
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.