CID 54758648

3-(methylsulfanyl)propanoyl-coa

Structural Information

Molecular Formula
C25H42N7O17P3S2
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)CCSC)O
InChI
InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
SIEFLYWJLBNLAM-CITAKDKDSA-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] 3-methylsulfanylpropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

869.12915 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.13643 262.8
[M+Na]+ 892.11837 269.6
[M-H]- 868.12187 262.4
[M+NH4]+ 887.16297 264.6
[M+K]+ 908.09231 262.4
[M+H-H2O]+ 852.12641 248.1
[M+HCOO]- 914.12735 265.6
[M+CH3COO]- 928.14300 268.7
[M+Na-2H]- 890.10382 265.6
[M]+ 869.12860 269.6
[M]- 869.12970 269.6
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