CID 76043762

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]-5,16-dihydroxy-18-oxooctadeca-7,9,11-trienoic acid

Structural Information

Molecular Formula
C42H67N8O23P3S2
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(CCCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O)O
InChI
InChI=1S/C42H67N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-29,34-36,40,51-52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)
InChIKey
APLMMNVXTIRDHJ-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]-5,16-dihydroxy-18-oxooctadeca-7,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1208.2974 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1209.3047 315.7
[M+Na]+ 1231.2866 316.8
[M-H]- 1207.2901 319.7
[M+NH4]+ 1226.3312 316.5
[M+K]+ 1247.2606 311.3
[M+H-H2O]+ 1191.2947 297.7
[M+HCOO]- 1253.2956 316.1
[M+CH3COO]- 1267.3113 317.7
[M+Na-2H]- 1229.2721 329.1
[M]+ 1208.2969 321.9
[M]- 1208.2979 321.9
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.