CID 76043818

6-(2-amino-2-carboxyethyl)sulfanyl-18-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-hydroxy-18-oxooctadeca-7,9,11,14-tetraenoic acid

Structural Information

Molecular Formula
C42H65N8O22P3S2
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O
InChI
InChI=1S/C42H65N8O22P3S2/c1-42(2,23-69-75(66,67)72-74(64,65)68-21-28-35(71-73(61,62)63)34(56)40(70-28)50-25-49-33-37(44)47-24-48-38(33)50)36(57)39(58)46-18-17-30(52)45-19-20-76-32(55)16-11-9-7-5-3-4-6-8-10-14-29(77-22-26(43)41(59)60)27(51)13-12-15-31(53)54/h3-4,6-10,14,24-29,34-36,40,51,56-57H,5,11-13,15-23,43H2,1-2H3,(H,45,52)(H,46,58)(H,53,54)(H,59,60)(H,64,65)(H,66,67)(H2,44,47,48)(H2,61,62,63)
InChIKey
QFIFJHIRXMCJMO-UHFFFAOYSA-N
Compound name
6-(2-amino-2-carboxyethyl)sulfanyl-18-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-hydroxy-18-oxooctadeca-7,9,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1190.2867 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.2940 312.6
[M+Na]+ 1213.2759 314.5
[M-H]- 1189.2794 316.1
[M+NH4]+ 1208.3205 313.6
[M+K]+ 1229.2499 308.5
[M+H-H2O]+ 1173.2840 294.9
[M+HCOO]- 1235.2849 313.3
[M+CH3COO]- 1249.3006 315.0
[M+Na-2H]- 1211.2614 324.9
[M]+ 1190.2862 319.4
[M]- 1190.2872 319.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.