CID 155818810

2e-mfdhmp-3c-coa(4-)

Structural Information

Molecular Formula
C43H60N7O21P3S
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CC/C=C(\C)/C=C/C(=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/C43H60N7O21P3S/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/h9-11,13,21-22,28,34,36-37,41,53-55H,7-8,12,14-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/b13-11+,23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1
InChIKey
LYCYPKPOYMXTPA-BSYISINFSA-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] (2E,4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-2,4,8-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1135.2776 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.2849 309.3
[M+Na]+ 1158.2668 313.9
[M-H]- 1134.2703 313.5
[M+NH4]+ 1153.3114 311.6
[M+K]+ 1174.2408 309.9
[M+H-H2O]+ 1118.2749 294.8
[M+HCOO]- 1180.2758 311.5
[M+CH3COO]- 1194.2915 313.3
[M+Na-2H]- 1156.2523 315.8
[M]+ 1135.2771 316.7
[M]- 1135.2781 316.7
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.