CID 11963963

2-naphthoyl-coa

Structural Information

Molecular Formula
C32H42N7O17P3S
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=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,24-,25-,26+,30-/m1/s1
InChIKey
DPWZDDZXXDPFNM-YGFBVEKBSA-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] naphthalene-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

921.1571 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.16438 273.7
[M+Na]+ 944.14632 280.7
[M-H]- 920.14982 274.3
[M+NH4]+ 939.19092 275.8
[M+K]+ 960.12026 273.5
[M+H-H2O]+ 904.15436 256.5
[M+HCOO]- 966.15530 276.6
[M+CH3COO]- 980.17095 279.4
[M+Na-2H]- 942.13177 276.6
[M]+ 921.15655 283.7
[M]- 921.15765 283.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe