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 344.9
[M+Na]+ 1294.5375 348.9
[M-H]- 1270.5410 344.6
[M+NH4]+ 1289.5821 344.9
[M+K]+ 1310.5115 338.6
[M+H-H2O]+ 1254.5456 325.8
[M+HCOO]- 1316.5465 344.2
[M+CH3COO]- 1330.5622 345.4
[M+Na-2H]- 1292.5230 349.8
[M]+ 1271.5478 346.1
[M]- 1271.5488 346.1
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.