CID 72551481

(2e,18z,21z,24z,27z,30z,33z)-hexatriacontaheptaenoyl-coa(4-)

Structural Information

Molecular Formula
C57H92N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC/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/C57H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,37-36+/t46-,50-,51-,52+,56-/m1/s1
InChIKey
AXFJADSOKDNKNX-BRRBPCAFSA-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,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,18,21,24,27,30,33-heptaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1271.5483 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1272.5556 346.1
[M+Na]+ 1294.5375 353.7
[M+NH4]+ 1289.5821 350.4
[M+K]+ 1310.5115 343.8
[M-H]- 1270.5410 345.9
[M+Na-2H]- 1292.5230 350.2
[M]+ 1271.5478 349.8
[M]- 1271.5488 349.8
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.