CID 71581158

(13z,16z,19z,22z)-octacosatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C49H82N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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
InChI
InChI=1S/C49H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4-7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1
InChIKey
XZJYJSSUQOWWAC-OIWJCRNUSA-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] (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1165.4701 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1166.4774 326.2
[M+Na]+ 1188.4593 330.5
[M-H]- 1164.4628 325.6
[M+NH4]+ 1183.5039 326.4
[M+K]+ 1204.4333 321.3
[M+H-H2O]+ 1148.4674 307.9
[M+HCOO]- 1210.4683 326.2
[M+CH3COO]- 1224.4840 327.8
[M+Na-2H]- 1186.4448 330.5
[M]+ 1165.4696 327.7
[M]- 1165.4706 327.7
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.