CID 101483378

2-(methylsulfanyl)acetyl-coa

Structural Information

Molecular Formula
C24H40N7O17P3S2
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)CSC)O
InChI
InChI=1S/C24H40N7O17P3S2/c1-24(2,19(35)22(36)27-5-4-14(32)26-6-7-53-15(33)9-52-3)10-45-51(42,43)48-50(40,41)44-8-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKey
IWLBMPJBKLWIQI-IEXPHMLFSA-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-methylsulfanylethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.1135 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.12078 260.1
[M+Na]+ 878.10272 268.5
[M+NH4]+ 873.14732 264.2
[M+K]+ 894.07666 262.8
[M-H]- 854.10622 258.3
[M+Na-2H]- 876.08817 266.6
[M]+ 855.11295 262.6
[M]- 855.11405 262.6
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.