CID 71581141

(21z,24z,27z,30z,33z)-3-oxohexatriacontapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C57H94N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=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/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1
InChIKey
KBBHZGUAXMCNED-WHAHIZGXSA-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] (21Z,24Z,27Z,30Z,33Z)-3-oxohexatriaconta-21,24,27,30,33-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1289.5588 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1290.5661 346.5
[M+Na]+ 1312.5480 350.0
[M-H]- 1288.5515 346.9
[M+NH4]+ 1307.5926 346.5
[M+K]+ 1328.5220 339.7
[M+H-H2O]+ 1272.5561 327.3
[M+HCOO]- 1334.5570 345.8
[M+CH3COO]- 1348.5727 346.9
[M+Na-2H]- 1310.5335 352.8
[M]+ 1289.5583 348.4
[M]- 1289.5593 348.4
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.