CID 165589

2-bromoacetyl coa

Structural Information

Molecular Formula
C23H37BrN7O17P3S
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)CBr)O
InChI
InChI=1S/C23H37BrN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
InChIKey
RNBXHSPQPNFOKA-GRFIIANRSA-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] 2-bromoethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

22
Patents

887.0363 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.04358 260.0
[M+Na]+ 910.02552 264.1
[M-H]- 886.02902 258.8
[M+NH4]+ 905.07012 260.6
[M+K]+ 925.99946 258.7
[M+H-H2O]+ 870.03356 244.9
[M+HCOO]- 932.03450 261.7
[M+CH3COO]- 946.05015 264.8
[M+Na-2H]- 908.01097 262.0
[M]+ 887.03575 260.7
[M]- 887.03685 260.7
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