CID 172879904

Isonicotinyl-coa

Structural Information

Molecular Formula
C27H39N8O17P3S
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)C4=CC=NC=C4)O
InChI
InChI=1S/C27H39N8O17P3S/c1-27(2,21(38)24(39)31-8-5-17(36)30-9-10-56-26(40)15-3-6-29-7-4-15)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)35-14-34-18-22(28)32-13-33-23(18)35/h3-4,6-7,13-14,16,19-21,25,37-38H,5,8-12H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,28,32,33)(H2,41,42,43)/t16-,19-,20-,21+,25-/m1/s1
InChIKey
ZMJRXWLNJCQJSJ-MJQNIGQHSA-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] pyridine-4-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.13666 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.14394 261.4
[M+Na]+ 895.12588 267.1
[M-H]- 871.12938 259.7
[M+NH4]+ 890.17048 262.3
[M+K]+ 911.09982 259.4
[M+H-H2O]+ 855.13392 243.9
[M+HCOO]- 917.13486 263.4
[M+CH3COO]- 931.15051 266.5
[M+Na-2H]- 893.11133 261.2
[M]+ 872.13611 266.9
[M]- 872.13721 266.9
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.