CID 52940119

4-aminobenzoyl-coa

Structural Information

Molecular Formula
C28H41N8O17P3S
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=C(C=C4)N)O
InChI
InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
ZWYJAROHSULCCL-TYHXJLICSA-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-aminobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

886.15234 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.159616 268.8
[M+Na]+ 909.141558 274.5
[M-H]- 885.145064 268.9
[M+NH4]+ 904.186163 270.4
[M+K]+ 925.115498 269.2
[M+H-H2O]+ 869.149600 251.7
[M+HCOO]- 931.150541 271.2
[M+CH3COO]- 945.166191 274.2
[M+Na-2H]- 907.127006 274.0
[M]+ 886.15179142 276.3
[M]- 886.15288858 276.3
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.