CID 155818814

Chebi:167864

Structural Information

Molecular Formula
C43H60N7O22P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC/C=C(\C)/C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C43H60N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,28,34,36-37,41,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/b22-10+,23-9+/t28-,34-,36-,37+,41-/m1/s1
InChIKey
YEAMCDUFAYUNPX-GUJHICRLSA-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] (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyl-3-oxodeca-4,8-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1151.2725 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1152.2798 309.7
[M+Na]+ 1174.2617 313.7
[M-H]- 1150.2652 314.7
[M+NH4]+ 1169.3063 312.0
[M+K]+ 1190.2357 309.7
[M+H-H2O]+ 1134.2698 295.1
[M+HCOO]- 1196.2707 311.8
[M+CH3COO]- 1210.2864 313.7
[M+Na-2H]- 1172.2472 317.5
[M]+ 1151.2720 317.6
[M]- 1151.2730 317.6
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.