CID 76043814

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-18,20-dioxoicosa-7,9,11,14-tetraenoic acid

Structural Information

Molecular Formula
C44H67N8O23P3S2
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)CC(=O)CCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O
InChI
InChI=1S/C44H67N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-26,28-31,36-38,42,54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)
InChIKey
HSPIWFCPBFIZFA-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-18,20-dioxoicosa-7,9,11,14-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1232.2974 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1233.3047 316.4
[M+Na]+ 1255.2866 317.5
[M-H]- 1231.2901 320.6
[M+NH4]+ 1250.3312 317.2
[M+K]+ 1271.2606 311.2
[M+H-H2O]+ 1215.2947 298.3
[M+HCOO]- 1277.2956 316.8
[M+CH3COO]- 1291.3113 318.4
[M+Na-2H]- 1253.2721 330.0
[M]+ 1232.2969 323.0
[M]- 1232.2979 323.0
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.