CID 53480659

Opc4-coa

Structural Information

Molecular Formula
C35H56N7O18P3S
SMILES
CC/C=C\C[C@H]1C(CCC1=O)CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@@H](C([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-/t21?,22-,24+,28?,29-,30-,34+/m0/s1
InChIKey
YYUZYSVPFVOYLB-UQUDIQHQSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3R,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] 4-[(2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

987.26154 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.26882 286.1
[M+Na]+ 1010.2508 294.2
[M+NH4]+ 1005.2954 290.4
[M+K]+ 1026.2247 288.3
[M-H]- 986.25426 285.1
[M+Na-2H]- 1008.2362 288.4
[M]+ 987.26099 289.1
[M]- 987.26209 289.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.