CID 46926194

2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-coa

Structural Information

Molecular Formula
C29H42N7O18P3S
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)CC45C=CC=CC4O5)O
InChI
InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t16-,17?,21-,22-,23+,27-,29?/m1/s1
InChIKey
ZTMHVINYLDVBNO-FOGVYBFTSA-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-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

901.152 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.15928 249.7
[M+Na]+ 924.14122 256.8
[M-H]- 900.14472 250.1
[M+NH4]+ 919.18582 251.7
[M+K]+ 940.11516 250.2
[M+H-H2O]+ 884.14926 233.8
[M+HCOO]- 946.15020 253.1
[M+CH3COO]- 960.16585 256.4
[M+Na-2H]- 922.12667 255.5
[M]+ 901.15145 254.8
[M]- 901.15255 254.8
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

patents stripe