CID 71581238

(19z,22z,25z,28z)-3-oxotetratriacontatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C55H92N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=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/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1
InChIKey
KAXXEGHBFGJKMS-HCKQOBBTSA-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] (19Z,22Z,25Z,28Z)-3-oxotetratriaconta-19,22,25,28-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1263.5432 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1264.5505 342.4
[M+Na]+ 1286.5324 346.1
[M-H]- 1262.5359 342.7
[M+NH4]+ 1281.5770 342.5
[M+K]+ 1302.5064 336.0
[M+H-H2O]+ 1246.5405 323.5
[M+HCOO]- 1308.5414 341.9
[M+CH3COO]- 1322.5571 343.1
[M+Na-2H]- 1284.5179 348.6
[M]+ 1263.5427 344.4
[M]- 1263.5437 344.4
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.