CID 86289265

Undecanoyl-coa

Structural Information

Molecular Formula
C32H56N7O17P3S
SMILES
CCCCCCCCCCC(=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/C32H56N7O17P3S/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/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,25-,26-,27+,31-/m1/s1
InChIKey
IZWCGXGZGYKDHR-GRBGHKMPSA-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] undecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

935.2666 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.27388 279.8
[M+Na]+ 958.25582 284.5
[M-H]- 934.25932 278.8
[M+NH4]+ 953.30042 280.5
[M+K]+ 974.22976 277.6
[M+H-H2O]+ 918.26386 263.2
[M+HCOO]- 980.26480 281.2
[M+CH3COO]- 994.28045 283.9
[M+Na-2H]- 956.24127 282.8
[M]+ 935.26605 281.7
[M]- 935.26715 281.7
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.