CID 90658909

4e-3-oxo-undecenoyl-coa

Structural Information

Molecular Formula
C32H52N7O18P3S
SMILES
CCCCCC/C=C/C(=O)CC(=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/C32H52N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-19,21,25-27,31,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-9+/t21-,25-,26-,27+,31-/m1/s1
InChIKey
XBFQFVLNMJDDNG-DUPKWVSKSA-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] (E)-3-oxoundec-4-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

947.2302 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.23748 275.3
[M+Na]+ 970.21942 279.2
[M-H]- 946.22292 275.3
[M+NH4]+ 965.26402 276.0
[M+K]+ 986.19336 272.3
[M+H-H2O]+ 930.22746 258.5
[M+HCOO]- 992.22840 276.8
[M+CH3COO]- 1006.2441 279.6
[M+Na-2H]- 968.20487 279.6
[M]+ 947.22965 278.0
[M]- 947.23075 278.0
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.