CID 24883420

N-methylanthraniloyl-coa

Structural Information

Molecular Formula
C29H43N8O17P3S
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=C4NC)O
InChI
InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/t18-,21-,22-,23+,27-/m1/s1
InChIKey
DYCZFHXLKCLDQL-SXQYHYLKSA-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-(methylamino)benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

22
Patents

900.16797 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.17525 271.8
[M+Na]+ 923.15719 277.5
[M-H]- 899.16069 272.0
[M+NH4]+ 918.20179 273.4
[M+K]+ 939.13113 271.7
[M+H-H2O]+ 883.16523 254.6
[M+HCOO]- 945.16617 274.2
[M+CH3COO]- 959.18182 277.0
[M+Na-2H]- 921.14264 277.1
[M]+ 900.16742 279.3
[M]- 900.16852 279.3
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

patents stripe