CID 134820404

Pseudomonoyl-coa c

Structural Information

Molecular Formula
C47H78N7O23P3S
SMILES
C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)/C)[C@H](C)O
InChI
InChI=1S/C47H78N7O23P3S/c1-28(21-32-39(60)38(59)31(23-72-32)14-12-13-29(2)30(3)55)22-35(57)71-19-11-9-7-6-8-10-15-36(58)81-20-18-49-34(56)16-17-50-45(63)42(62)47(4,5)25-74-80(69,70)77-79(67,68)73-24-33-41(76-78(64,65)66)40(61)46(75-33)54-27-53-37-43(48)51-26-52-44(37)54/h12-13,22,26-27,29-33,38-42,46,55,59-62H,6-11,14-21,23-25H2,1-5H3,(H,49,56)(H,50,63)(H,67,68)(H,69,70)(H2,48,51,52)(H2,64,65,66)/b13-12+,28-22+/t29-,30+,31+,32+,33-,38-,39+,40-,41-,42+,46-/m1/s1
InChIKey
RTZDOFHFRVAJGR-IYGJNVRZSA-N
Compound name
[9-[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]ethylsulfanyl]-9-oxononyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1233.4082 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.4155 328.5
[M+Na]+ 1256.3974 337.1
[M+NH4]+ 1251.4420 334.3
[M+K]+ 1272.3714 331.0
[M-H]- 1232.4009 329.8
[M+Na-2H]- 1254.3829 339.3
[M]+ 1233.4077 333.5
[M]- 1233.4087 333.5
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.