CID 72551505

(23z,26z,29z,32z,35z)-octatriacontapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C59H100N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
InChIKey
RERZAECWBHIRBM-YGXFSRDHSA-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] (23Z,26Z,29Z,32Z,35Z)-octatriaconta-23,26,29,32,35-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1303.611 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1304.6183 356.8
[M+Na]+ 1326.6002 364.3
[M+NH4]+ 1321.6448 360.9
[M+K]+ 1342.5742 353.9
[M-H]- 1302.6037 356.6
[M+Na-2H]- 1324.5857 360.1
[M]+ 1303.6105 360.4
[M]- 1303.6115 360.4
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.