CID 71448921

(2e,6z,9z,12z,15z,18z)-tetracosahexaenoyl-coa(4-)

Structural Information

Molecular Formula
C45H70N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=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/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1
InChIKey
UYOKHWFEUAJFMG-UIYHDVLFSA-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] (2E,6Z,9Z,12Z,15Z,18Z)-tetracosa-2,6,9,12,15,18-hexaenethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1105.3762 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.3835 309.1
[M+Na]+ 1128.3654 313.1
[M-H]- 1104.3689 308.6
[M+NH4]+ 1123.4100 309.3
[M+K]+ 1144.3394 304.5
[M+H-H2O]+ 1088.3735 291.0
[M+HCOO]- 1150.3744 309.4
[M+CH3COO]- 1164.3901 311.5
[M+Na-2H]- 1126.3509 312.9
[M]+ 1105.3757 310.5
[M]- 1105.3767 310.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.