CID 91819743

3-oxoauricoloyl-coa

Structural Information

Molecular Formula
C41H68N7O19P3S
SMILES
CC/C=C\CC[C@H](C/C=C\CCCCCCCC(=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)O
InChI
InChI=1S/C41H68N7O19P3S/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/h5-6,11,14,26-28,30,34-36,40,49,53-54H,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-,30-,34-,35-,36+,40-/m1/s1
InChIKey
FGCWEBKTQLBCLR-JRSZCNINSA-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] (11Z,14R,17Z)-14-hydroxy-3-oxoicosa-11,17-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1087.3503 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1088.3576 302.9
[M+Na]+ 1110.3395 306.0
[M-H]- 1086.3430 303.7
[M+NH4]+ 1105.3841 303.3
[M+K]+ 1126.3135 298.3
[M+H-H2O]+ 1070.3476 285.0
[M+HCOO]- 1132.3485 303.5
[M+CH3COO]- 1146.3642 305.6
[M+Na-2H]- 1108.3250 309.2
[M]+ 1087.3498 305.5
[M]- 1087.3508 305.5
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.