CID 49852337

Crotonobetainyl-coa

Structural Information

Molecular Formula
C28H48N8O17P3S
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)/C=C/C[N+](C)(C)C)O
InChI
InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p+1/b7-6+/t17-,21-,22-,23+,27-/m1/s1
InChIKey
WAUPBDVHJXXZGW-HXPULJKESA-O
Compound name
[(E)-4-[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]-4-oxobut-2-enyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

0
Patents

893.2071 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.21438 261.1
[M+Na]+ 916.19632 268.2
[M-H]- 892.19982 260.5
[M+NH4]+ 911.24092 263.6
[M+K]+ 932.17026 261.0
[M+H-H2O]+ 876.20436 246.2
[M+HCOO]- 938.20530 264.7
[M+CH3COO]- 952.22095 267.8
[M+Na-2H]- 914.18177 269.8
[M]+ 893.20655 277.3
[M]- 893.20765 277.3
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

No patent data available for this compound.