CID 72193832

(r)-3-hydroxymelissoyl-coa(4-)

Structural Information

Molecular Formula
C51H94N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC[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/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/t39-,40-,44-,45-,46+,50-/m1/s1
InChIKey
OOHJFDLXKWKOIL-YRELWKTGSA-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-hydroxytriacontanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1217.5588 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1218.5661 341.3
[M+Na]+ 1240.5480 345.4
[M-H]- 1216.5515 341.2
[M+NH4]+ 1235.5926 341.5
[M+K]+ 1256.5220 336.2
[M+H-H2O]+ 1200.5561 322.8
[M+HCOO]- 1262.5570 340.9
[M+CH3COO]- 1276.5727 342.1
[M+Na-2H]- 1238.5335 347.4
[M]+ 1217.5583 343.2
[M]- 1217.5593 343.2
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.