CID 100992640

Isonicotinyl-nad

Structural Information

Molecular Formula
C27H32N8O15P2
SMILES
C1=CN(C=C(C1C(=O)C2=CC=NC=C2)C(=O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O
InChI
InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
InChIKey
GZPCDCKLGMEXOS-HZLQZMKMSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[3-carbamoyl-4-(pyridine-4-carbonyl)-4H-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

0
Patents

770.14624 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.15352 242.6
[M+Na]+ 793.13546 247.1
[M-H]- 769.13896 237.6
[M+NH4]+ 788.18006 242.9
[M+K]+ 809.10940 245.8
[M+H-H2O]+ 753.14350 226.8
[M+HCOO]- 815.14444 244.3
[M+CH3COO]- 829.16009 247.8
[M+Na-2H]- 791.12091 237.6
[M]+ 770.14569 247.6
[M]- 770.14679 247.6
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.