CID 73155010

Naphthyl-2-hydroxymethyl-succinyl-coa

Structural Information

Molecular Formula
C36H48N7O20P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)C(C4=CC5=CC=CC=C5C=C4)O)O
InChI
InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)
InChIKey
RMOYWSYICKVNGV-UHFFFAOYSA-N
Compound name
3-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]-4-hydroxy-4-naphthalen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1023.1888 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.1961 286.2
[M+Na]+ 1046.1780 291.1
[M-H]- 1022.1815 289.1
[M+NH4]+ 1041.2226 288.2
[M+K]+ 1062.1520 284.4
[M+H-H2O]+ 1006.1861 268.1
[M+HCOO]- 1068.1870 288.7
[M+CH3COO]- 1082.2027 291.1
[M+Na-2H]- 1044.1635 293.4
[M]+ 1023.1883 297.3
[M]- 1023.1893 297.3
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.