CID 11966147

(1-hydroxycyclohexyl)acetyl-coa

Structural Information

Molecular Formula
C29H48N7O18P3S
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)CC4(CCCCC4)O)O
InChI
InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1
InChIKey
PWNCFVRYBIYOCK-SVHODSNWSA-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-(1-hydroxycyclohexyl)ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

907.1989 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.206176 260.5
[M+Na]+ 930.188118 264.9
[M-H]- 906.191624 259.8
[M+NH4]+ 925.232723 261.2
[M+K]+ 946.162058 259.0
[M+H-H2O]+ 890.196160 243.5
[M+HCOO]- 952.197101 262.3
[M+CH3COO]- 966.212751 265.5
[M+Na-2H]- 928.173566 265.2
[M]+ 907.19835142 261.5
[M]- 907.19944858 261.5
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