CID 90659863

3-hydroxy-3-(methylsulfanyl)propanoyl-coa

Structural Information

Molecular Formula
C25H42N7O18P3S2
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)CC(O)SC)O
InChI
InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,15?,18-,19-,20+,24-/m1/s1
InChIKey
AQFMEWZPKSMDQK-HRPHHVHRSA-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-hydroxy-3-methylsulfanylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

885.1241 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.13138 263.5
[M+Na]+ 908.11332 269.5
[M-H]- 884.11682 263.7
[M+NH4]+ 903.15792 265.3
[M+K]+ 924.08726 262.9
[M+H-H2O]+ 868.12136 248.6
[M+HCOO]- 930.12230 266.2
[M+CH3COO]- 944.13795 269.2
[M+Na-2H]- 906.09877 267.6
[M]+ 885.12355 270.7
[M]- 885.12465 270.7
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.