CID 72551516

(2e,16z,19z,22z,25z,28z,31z)-tetratriacontaheptaenoyl-coa(4-)

Structural Information

Molecular Formula
C55H88N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC/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/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1
InChIKey
ARTZEKYRPKEAEJ-QEGLSQQWSA-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,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-2,16,19,22,25,28,31-heptaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1243.517 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1244.5243 338.7
[M+Na]+ 1266.5062 342.7
[M-H]- 1242.5097 338.3
[M+NH4]+ 1261.5508 338.7
[M+K]+ 1282.4802 332.7
[M+H-H2O]+ 1226.5143 319.7
[M+HCOO]- 1288.5152 338.2
[M+CH3COO]- 1302.5309 339.5
[M+Na-2H]- 1264.4917 343.4
[M]+ 1243.5165 339.9
[M]- 1243.5175 339.9
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.