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 312.7
[M+Na]+ 1213.2759 322.8
[M+NH4]+ 1208.3205 319.6
[M+K]+ 1229.2499 314.4
[M-H]- 1189.2794 314.7
[M+Na-2H]- 1211.2614 325.5
[M]+ 1190.2862 318.7
[M]- 1190.2872 318.7
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.