CID 71581160

(17z,20z,23z,26z,29z)-3-oxodotriacontapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C53H86N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=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/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1
InChIKey
HJUCRMBCCUXJJG-VDFNWWPHSA-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] (17Z,20Z,23Z,26Z,29Z)-3-oxodotriaconta-17,20,23,26,29-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1233.4963 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.5036 334.1
[M+Na]+ 1256.4855 337.6
[M-H]- 1232.4890 334.5
[M+NH4]+ 1251.5301 334.2
[M+K]+ 1272.4595 327.8
[M+H-H2O]+ 1216.4936 315.3
[M+HCOO]- 1278.4945 333.8
[M+CH3COO]- 1292.5102 335.2
[M+Na-2H]- 1254.4710 340.0
[M]+ 1233.4958 336.1
[M]- 1233.4968 336.1
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.