CID 44140569

1,4-dihydroxy-2-naphthoyl-coa

Structural Information

Molecular Formula
C32H42N7O19P3S
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(C5=CC=CC=C5C(=C4)O)O)O
InChI
InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1
InChIKey
PYTINLGPKDJURZ-HSJNEKGZSA-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] 1,4-dihydroxynaphthalene-2-carbothioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

89
Patents

953.1469 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.15418 281.1
[M+Na]+ 976.13612 287.6
[M-H]- 952.13962 282.2
[M+NH4]+ 971.18072 283.1
[M+K]+ 992.11006 281.0
[M+H-H2O]+ 936.14416 264.8
[M+HCOO]- 998.14510 283.7
[M+CH3COO]- 1012.1608 286.4
[M+Na-2H]- 974.12157 285.2
[M]+ 953.14635 288.9
[M]- 953.14745 288.9
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