CID 137333851

4-nitrobenzoyl-coa

Structural Information

Molecular Formula
C28H39N8O19P3S
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)[O-])O
InChI
InChI=1S/C28H39N8O19P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-59-27(41)15-3-5-16(6-4-15)36(42)43)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
MQPUEXKBWYQBOT-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-nitrobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.1265 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.13378 260.6
[M+Na]+ 939.11572 266.2
[M-H]- 915.11922 263.7
[M+NH4]+ 934.16032 263.9
[M+K]+ 955.08966 261.0
[M+H-H2O]+ 899.12376 245.8
[M+HCOO]- 961.12470 264.9
[M+CH3COO]- 975.14035 267.9
[M+Na-2H]- 937.10117 276.4
[M]+ 916.12595 280.8
[M]- 916.12705 280.8
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.