CID 448575

S-4-nitrobutyryl-coa

Structural Information

Molecular Formula
C25H41N8O19P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-])O
InChI
InChI=1S/C25H41N8O19P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-56-16(35)4-3-8-33(39)40)11-49-55(46,47)52-54(44,45)48-10-14-19(51-53(41,42)43)18(36)24(50-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
PXNIOQHGCSEKCC-CITAKDKDSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-nitrobutanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

882.14215 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.14943 256.4
[M+Na]+ 905.13137 260.2
[M-H]- 881.13487 257.9
[M+NH4]+ 900.17597 258.7
[M+K]+ 921.10531 256.2
[M+H-H2O]+ 865.13941 242.3
[M+HCOO]- 927.14035 259.8
[M+CH3COO]- 941.15600 263.0
[M+Na-2H]- 903.11682 271.0
[M]+ 882.14160 271.4
[M]- 882.14270 271.4
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