CID 5280470

Trans-geranyl-coa

Structural Information

Molecular Formula
C31H50N7O17P3S
SMILES
CC(=CCC/C(=C/C(=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)/C)C
InChI
InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-13+/t20-,24-,25-,26?,30-/m1/s1
InChIKey
FWLPCGPDGSQPGT-PGPMCJKDSA-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] (2E)-3,7-dimethylocta-2,6-dienethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

52
Patents

917.21967 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.226946 267.8
[M+Na]+ 940.208888 271.9
[M-H]- 916.212394 268.6
[M+NH4]+ 935.253493 269.0
[M+K]+ 956.182828 264.9
[M+H-H2O]+ 900.216930 250.8
[M+HCOO]- 962.217871 269.9
[M+CH3COO]- 976.233521 272.9
[M+Na-2H]- 938.194336 273.3
[M]+ 917.21912142 273.6
[M]- 917.22021858 273.6
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.