CID 76043778

6-(2-amino-2-carboxyethyl)sulfanyl-20-[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-20-oxoicosa-7,9,11,14,18-pentaenoic acid

Structural Information

Molecular Formula
C44H67N8O22P3S2
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)C=CCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O
InChI
InChI=1S/C44H67N8O22P3S2/c1-44(2,25-71-77(68,69)74-76(66,67)70-23-30-37(73-75(63,64)65)36(58)42(72-30)52-27-51-35-39(46)49-26-50-40(35)52)38(59)41(60)48-20-19-32(54)47-21-22-78-34(57)18-13-11-9-7-5-3-4-6-8-10-12-16-31(79-24-28(45)43(61)62)29(53)15-14-17-33(55)56/h4-8,10,12-13,16,18,26-31,36-38,42,53,58-59H,3,9,11,14-15,17,19-25,45H2,1-2H3,(H,47,54)(H,48,60)(H,55,56)(H,61,62)(H,66,67)(H,68,69)(H2,46,49,50)(H2,63,64,65)
InChIKey
KBFUWUDFICVJDA-UHFFFAOYSA-N
Compound name
6-(2-amino-2-carboxyethyl)sulfanyl-20-[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-20-oxoicosa-7,9,11,14,18-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1216.3024 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1217.3097 316.5
[M+Na]+ 1239.2916 318.3
[M-H]- 1215.2951 320.0
[M+NH4]+ 1234.3362 317.4
[M+K]+ 1255.2656 312.0
[M+H-H2O]+ 1199.2997 298.6
[M+HCOO]- 1261.3006 317.0
[M+CH3COO]- 1275.3163 318.6
[M+Na-2H]- 1237.2771 328.9
[M]+ 1216.3019 323.1
[M]- 1216.3029 323.1
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.