CID 76043764

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-16,18-dioxooctadeca-7,9,11-trienoic acid

Structural Information

Molecular Formula
C42H65N8O23P3S2
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)CCCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)N)O
InChI
InChI=1S/C42H65N8O23P3S2/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/h3-5,7,9,13,23-24,26-29,34-36,40,52,57-58H,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
IPTNGKBINTWILB-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-16,18-dioxooctadeca-7,9,11-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1206.2817 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1207.2890 312.5
[M+Na]+ 1229.2709 313.8
[M-H]- 1205.2744 316.7
[M+NH4]+ 1224.3155 313.4
[M+K]+ 1245.2449 307.7
[M+H-H2O]+ 1189.2790 294.6
[M+HCOO]- 1251.2799 313.1
[M+CH3COO]- 1265.2956 314.8
[M+Na-2H]- 1227.2564 326.0
[M]+ 1206.2812 319.4
[M]- 1206.2822 319.4
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.