CID 76043759

6-(2-amino-2-carboxyethyl)sulfanyl-16-[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-16-oxohexadeca-7,9,11,13-tetraenoic acid

Structural Information

Molecular Formula
C40H61N8O22P3S2
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=CC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O
InChI
InChI=1S/C40H61N8O22P3S2/c1-40(2,21-67-73(64,65)70-72(62,63)66-19-26-33(69-71(59,60)61)32(54)38(68-26)48-23-47-31-35(42)45-22-46-36(31)48)34(55)37(56)44-16-15-28(50)43-17-18-74-30(53)14-9-7-5-3-4-6-8-12-27(75-20-24(41)39(57)58)25(49)11-10-13-29(51)52/h3-9,12,22-27,32-34,38,49,54-55H,10-11,13-21,41H2,1-2H3,(H,43,50)(H,44,56)(H,51,52)(H,57,58)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)
InChIKey
FSCROZZUFXOEMF-UHFFFAOYSA-N
Compound name
6-(2-amino-2-carboxyethyl)sulfanyl-16-[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-16-oxohexadeca-7,9,11,13-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1162.2555 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.2628 306.5
[M+Na]+ 1185.2447 308.4
[M-H]- 1161.2482 309.9
[M+NH4]+ 1180.2893 307.5
[M+K]+ 1201.2187 302.6
[M+H-H2O]+ 1145.2528 288.9
[M+HCOO]- 1207.2537 307.3
[M+CH3COO]- 1221.2694 309.2
[M+Na-2H]- 1183.2302 318.6
[M]+ 1162.2550 313.4
[M]- 1162.2560 313.4
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.