CID 25245909

Dimethylsulfoniopropioyl-coa

Structural Information

Molecular Formula
C26H45N7O17P3S2
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[S+](C)C)O
InChI
InChI=1S/C26H44N7O17P3S2/c1-26(2,21(37)24(38)29-7-5-16(34)28-8-9-54-17(35)6-10-55(3)4)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,5-12H2,1-4H3,(H7-,27,28,29,30,31,34,38,39,40,41,42,43,44,45)/p+1/t15-,19-,20-,21+,25-/m1/s1
InChIKey
MVWHJSIFNIUPBH-ZMHDXICWSA-O
Compound name
[3-[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]ethylsulfanyl]-3-oxopropyl]-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

884.15265 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.15993 259.2
[M+Na]+ 907.14187 267.9
[M-H]- 883.14537 259.3
[M+NH4]+ 902.18647 262.7
[M+K]+ 923.11581 259.9
[M+H-H2O]+ 867.14991 245.9
[M+HCOO]- 929.15085 263.8
[M+CH3COO]- 943.16650 266.8
[M+Na-2H]- 905.12732 266.9
[M]+ 884.15210 280.4
[M]- 884.15320 280.4
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.