CID 5289029

Nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvaline

Structural Information

Molecular Formula
C26H35N8O18P2
SMILES
C1=C[N+](=CC(=C1[C@@H](C(=O)C[C@@H](C(=O)O)N)O)C(=O)N)[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
InChI
InChI=1S/C26H34N8O18P2/c27-11(26(42)43)3-12(35)16(36)9-1-2-33(4-10(9)22(29)41)24-19(39)17(37)13(50-24)5-48-53(44,45)52-54(46,47)49-6-14-18(38)20(40)25(51-14)34-8-32-15-21(28)30-7-31-23(15)34/h1-2,4,7-8,11,13-14,16-20,24-25,36-40H,3,5-6,27H2,(H6-,28,29,30,31,41,42,43,44,45,46,47)/p+1/t11-,13+,14+,16-,17+,18+,19+,20+,24+,25+/m0/s1
InChIKey
RSVNLFPFYXGAGU-GIBQRGJUSA-O
Compound name
(2S,5S)-2-amino-5-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoylpyridin-1-ium-4-yl]-5-hydroxy-4-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.1545 Da
Monoisotopic Mass

-10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.16178 251.3
[M+Na]+ 832.14372 254.8
[M-H]- 808.14722 249.0
[M+NH4]+ 827.18832 253.0
[M+K]+ 848.11766 256.6
[M+H-H2O]+ 792.15176 237.4
[M+HCOO]- 854.15270 254.1
[M+CH3COO]- 868.16835 257.3
[M+Na-2H]- 830.12917 256.5
[M]+ 809.15395 269.7
[M]- 809.15505 269.7
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.