CID 71581010

(9z,12z,15z,18z,21z)-3-oxotetracosapentaenoyl-coa

Structural Information

Molecular Formula
C45H70N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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
InChI
InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
InChIKey
UQPANOGFYCZRAV-AFQBPCMKSA-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] (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-9,12,15,18,21-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1121.3711 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1122.3784 308.8
[M+Na]+ 1144.3603 312.3
[M-H]- 1120.3638 309.1
[M+NH4]+ 1139.4049 309.1
[M+K]+ 1160.3343 303.6
[M+H-H2O]+ 1104.3684 290.6
[M+HCOO]- 1166.3693 309.2
[M+CH3COO]- 1180.3850 311.2
[M+Na-2H]- 1142.3458 314.0
[M]+ 1121.3706 311.0
[M]- 1121.3716 311.0
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.