CID 90658174

4z-undecenoyl-coa

Structural Information

Molecular Formula
C32H54N7O17P3S
SMILES
CCCCCC/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](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/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-10,19-21,25-27,31,42-43H,4-8,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/b10-9-/t21-,25-,26-,27+,31-/m1/s1
InChIKey
AFMMIIQKXQNEDN-NSDZGHCESA-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] (Z)-undec-4-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

933.251 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.25828 277.6
[M+Na]+ 956.24022 282.1
[M-H]- 932.24372 276.6
[M+NH4]+ 951.28482 278.2
[M+K]+ 972.21416 275.3
[M+H-H2O]+ 916.24826 260.9
[M+HCOO]- 978.24920 279.0
[M+CH3COO]- 992.26485 281.8
[M+Na-2H]- 954.22567 280.5
[M]+ 933.25045 279.4
[M]- 933.25155 279.4
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.