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

1
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

patents stripe