CID 138388133

Isophthalyl-coa

Structural Information

Molecular Formula
C29H40N7O19P3S
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=CC=CC(=C4)C(=O)O)O
InChI
InChI=1S/C29H40N7O19P3S/c1-29(2,22(39)25(40)32-7-6-18(37)31-8-9-59-28(43)16-5-3-4-15(10-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
ADQGBGKUUIGXEU-TYHXJLICSA-N
Compound name
3-[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]ethylsulfanylcarbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

915.1312 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.13848 267.0
[M+Na]+ 938.12042 272.1
[M-H]- 914.12392 268.2
[M+NH4]+ 933.16502 268.6
[M+K]+ 954.09436 265.6
[M+H-H2O]+ 898.12846 249.9
[M+HCOO]- 960.12940 269.5
[M+CH3COO]- 974.14505 272.4
[M+Na-2H]- 936.10587 271.7
[M]+ 915.13065 273.3
[M]- 915.13175 273.3
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.