CID 72551504

(3r,23z,26z,29z,32z,35z)-3-hydroxyoctatriacontapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C59H100N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC[C@H](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)O
InChI
InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/b6-5-,9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1
InChIKey
RRPYBLLFANVYFK-JPSCZFTLSA-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] (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriaconta-23,26,29,32,35-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1319.6058 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1320.6131 355.4
[M+Na]+ 1342.5950 358.8
[M-H]- 1318.5985 355.6
[M+NH4]+ 1337.6396 355.3
[M+K]+ 1358.5690 348.8
[M+H-H2O]+ 1302.6031 336.0
[M+HCOO]- 1364.6040 354.3
[M+CH3COO]- 1378.6197 355.2
[M+Na-2H]- 1340.5805 361.9
[M]+ 1319.6053 356.7
[M]- 1319.6063 356.7
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.