CID 138319046

(3s)-3-hydroxycyclohexane-1-carbonyl-coa

Structural Information

Molecular Formula
C28H46N7O18P3S
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)C4CCC[C@@H](C4)O)O
InChI
InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t15?,16-,17+,20+,21+,22-,26+/m0/s1
InChIKey
NTWSKNYLVQNJHE-ICVJBFRHSA-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] (3S)-3-hydroxycyclohexane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

893.1833 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.190576 265.9
[M+Na]+ 916.172518 269.9
[M-H]- 892.176024 265.0
[M+NH4]+ 911.217123 266.5
[M+K]+ 932.146458 265.1
[M+H-H2O]+ 876.180560 249.0
[M+HCOO]- 938.181501 267.5
[M+CH3COO]- 952.197151 270.5
[M+Na-2H]- 914.157966 269.8
[M]+ 893.18275142 267.0
[M]- 893.18384858 267.0
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.