CID 49859680

Gentisyl-coa

Structural Information

Molecular Formula
C28H40N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C=CC(=C4)O)O)O
InChI
InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
JWFTZSFRBMKSNJ-TYHXJLICSA-N
Compound name
S-[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]ethyl] 2,5-dihydroxybenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

903.1312 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.13848 269.2
[M+Na]+ 926.12042 274.7
[M-H]- 902.12392 269.8
[M+NH4]+ 921.16502 270.7
[M+K]+ 942.09436 268.7
[M+H-H2O]+ 886.12846 252.8
[M+HCOO]- 948.12940 271.6
[M+CH3COO]- 962.14505 274.5
[M+Na-2H]- 924.10587 273.2
[M]+ 903.13065 273.6
[M]- 903.13175 273.6
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

patents stripe