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

14
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

literature stripe

Patent stripe

patents stripe