CID 71581095

3-oxomontanoyl-coa(4-)

Structural Information

Molecular Formula
C49H88N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/t38-,42-,43-,44+,48-/m1/s1
InChIKey
BGWXEUDZICRUBP-YLJNVRNNSA-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] 3-oxooctacosanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1187.512 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1188.5193 332.3
[M+Na]+ 1210.5012 336.4
[M-H]- 1186.5047 332.3
[M+NH4]+ 1205.5458 332.6
[M+K]+ 1226.4752 327.0
[M+H-H2O]+ 1170.5093 314.0
[M+HCOO]- 1232.5102 332.2
[M+CH3COO]- 1246.5259 333.6
[M+Na-2H]- 1208.4867 338.1
[M]+ 1187.5115 334.7
[M]- 1187.5125 334.7
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

No patent data available for this compound.