CID 72193762

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

Structural Information

Molecular Formula
C59H102N7O18P3S
SMILES
CCCCC/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/C59H102N7O18P3S/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/h8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,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)/b9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1
InChIKey
JVYBMQPWZSJJSQ-FNQBGYQWSA-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)-3-hydroxyoctatriaconta-23,26,29,32-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1321.6215 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1322.6288 357.5
[M+Na]+ 1344.6107 361.0
[M-H]- 1320.6142 357.6
[M+NH4]+ 1339.6553 357.4
[M+K]+ 1360.5847 351.0
[M+H-H2O]+ 1304.6188 338.1
[M+HCOO]- 1366.6197 356.4
[M+CH3COO]- 1380.6354 357.3
[M+Na-2H]- 1342.5962 364.0
[M]+ 1321.6210 358.9
[M]- 1321.6220 358.9
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.