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 305.7
[M+Na]+ 1112.3552 308.7
[M-H]- 1088.3587 306.3
[M+NH4]+ 1107.3998 306.0
[M+K]+ 1128.3292 301.6
[M+H-H2O]+ 1072.3633 287.7
[M+HCOO]- 1134.3642 306.1
[M+CH3COO]- 1148.3799 308.2
[M+Na-2H]- 1110.3407 312.1
[M]+ 1089.3655 307.8
[M]- 1089.3665 307.8
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.