CID 53477848

(e)-s-3-hexenoate

Structural Information

Molecular Formula
C27H44N7O17P3S
SMILES
CC/C=C/CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(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)O
InChI
InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22?,26-/m1/s1
InChIKey
SKDDJNFRAZIJIG-PFNGVMQSSA-N
Compound name
S-[2-[3-[[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] (E)-hex-3-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5
Patents

863.1727 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.17998 261.0
[M+Na]+ 886.16192 265.5
[M-H]- 862.16542 260.0
[M+NH4]+ 881.20652 261.7
[M+K]+ 902.13586 259.4
[M+H-H2O]+ 846.16996 244.7
[M+HCOO]- 908.17090 262.8
[M+CH3COO]- 922.18655 266.0
[M+Na-2H]- 884.14737 263.5
[M]+ 863.17215 262.8
[M]- 863.17325 262.8
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.