CID 134820064

Mooda-coa

Structural Information

Molecular Formula
C30H48N7O20P3S
SMILES
CC(CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C(=O)CCC(=O)O
InChI
InChI=1S/C30H48N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h14-16,18,23-25,29,43-44H,4-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/t16?,18-,23-,24-,25+,29-/m1/s1
InChIKey
OAGAGDFENNYUCN-VGNFRWPCSA-N
Compound name
8-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-methyl-4,8-dioxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

951.1888 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.19608 269.5
[M+Na]+ 974.17802 272.0
[M-H]- 950.18152 271.0
[M+NH4]+ 969.22262 270.2
[M+K]+ 990.15196 265.9
[M+H-H2O]+ 934.18606 252.6
[M+HCOO]- 996.18700 271.1
[M+CH3COO]- 1010.2027 274.0
[M+Na-2H]- 972.16347 276.2
[M]+ 951.18825 273.1
[M]- 951.18935 273.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.