CID 155802533

Chebi:167446

Structural Information

Molecular Formula
C43H62N7O21P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC/C=C(\C)/CCC(=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/C43H62N7O21P3S/c1-23(10-12-26-33(53)31-27(18-66-42(31)57)25(3)35(26)65-6)8-7-9-24(2)11-13-30(52)75-17-16-45-29(51)14-15-46-40(56)37(55)43(4,5)20-68-74(63,64)71-73(61,62)67-19-28-36(70-72(58,59)60)34(54)41(69-28)50-22-49-32-38(44)47-21-48-39(32)50/h9-10,21-22,28,34,36-37,41,53-55H,7-8,11-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/b23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1
InChIKey
ZISNXSVFWCUBME-JYPJTZHNSA-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-dimethyldeca-4,8-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1137.2932 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.3005 311.5
[M+Na]+ 1160.2824 316.2
[M-H]- 1136.2859 315.5
[M+NH4]+ 1155.3270 313.7
[M+K]+ 1176.2564 312.2
[M+H-H2O]+ 1120.2905 297.0
[M+HCOO]- 1182.2914 313.6
[M+CH3COO]- 1196.3071 315.4
[M+Na-2H]- 1158.2679 318.0
[M]+ 1137.2927 318.9
[M]- 1137.2937 318.9
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.