CID 72193786

(r)-3-hydroxymontanoyl-coa(4-)

Structural Information

Molecular Formula
C49H90N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](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)O
InChI
InChI=1S/C49H90N7O18P3S/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/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/t37-,38-,42-,43-,44+,48-/m1/s1
InChIKey
NTFBHMWCTYUQPR-LAOISBJJSA-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] (3R)-3-hydroxyoctacosanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1189.5276 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.5349 335.1
[M+Na]+ 1212.5168 339.1
[M-H]- 1188.5203 334.9
[M+NH4]+ 1207.5614 335.3
[M+K]+ 1228.4908 330.3
[M+H-H2O]+ 1172.5249 316.7
[M+HCOO]- 1234.5258 334.8
[M+CH3COO]- 1248.5415 336.2
[M+Na-2H]- 1210.5023 340.9
[M]+ 1189.5271 337.0
[M]- 1189.5281 337.0
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.