CID 91820223

(3r)-hydroxy-auricoloyl-coa

Structural Information

Molecular Formula
C41H70N7O19P3S
SMILES
CC/C=C\CC[C@H](C/C=C\CCCCCCC[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)O
InChI
InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h5-6,11,14,26-30,34-36,40,49-50,53-54H,4,7-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/b6-5-,14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1
InChIKey
XTSCLYCOOJHTTR-KTFRUSDTSA-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,11Z,14R,17Z)-3,14-dihydroxyicosa-11,17-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1089.366 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1090.3733 306.3
[M+Na]+ 1112.3552 314.7
[M+NH4]+ 1107.3998 311.3
[M+K]+ 1128.3292 307.1
[M-H]- 1088.3587 306.2
[M+Na-2H]- 1110.3407 312.2
[M]+ 1089.3655 310.2
[M]- 1089.3665 310.2
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.