CID 155818812

Chebi:167863

Structural Information

Molecular Formula
C43H62N7O22P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC/C=C(\C)/[C@@H](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)O
InChI
InChI=1S/C43H62N7O22P3S/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/h9-10,20-21,27-28,34,36-37,41,51,54-56H,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+/t27-,28-,34-,36-,37+,41-/m1/s1
InChIKey
SLRWGIUROXWJNC-CVEXOHRESA-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,4E,8E)-3-hydroxy-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1153.2882 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1154.2955 313.0
[M+Na]+ 1176.2774 316.9
[M-H]- 1152.2809 317.8
[M+NH4]+ 1171.3220 315.2
[M+K]+ 1192.2514 313.4
[M+H-H2O]+ 1136.2855 298.3
[M+HCOO]- 1198.2864 314.9
[M+CH3COO]- 1212.3021 316.7
[M+Na-2H]- 1174.2629 320.8
[M]+ 1153.2877 320.4
[M]- 1153.2887 320.4
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.