CID 24820756

Phenylglyoxylyl-coa(4-)

Structural Information

Molecular Formula
C29H40N7O18P3S
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)C(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1
InChIKey
FISPFQWSJIRGHD-SVHODSNWSA-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-oxo-2-phenylethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

899.13635 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.14363 263.3
[M+Na]+ 922.12557 268.7
[M-H]- 898.12907 264.3
[M+NH4]+ 917.17017 265.0
[M+K]+ 938.09951 261.9
[M+H-H2O]+ 882.13361 245.9
[M+HCOO]- 944.13455 266.0
[M+CH3COO]- 958.15020 269.1
[M+Na-2H]- 920.11102 267.5
[M]+ 899.13580 270.9
[M]- 899.13690 270.9
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