CID 11966199

3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-coa(4-)

Structural Information

Molecular Formula
C31H46N7O20P3S
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)CC(C4=CC(=C(C=C4)O)OC)O)O
InChI
InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/t18?,20-,24-,25-,26+,30-/m1/s1
InChIKey
SDNPOBCYTJKZSD-XWQDBIPASA-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] 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

21
Patents

961.1731 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.18038 279.1
[M+Na]+ 984.16232 284.0
[M-H]- 960.16582 280.6
[M+NH4]+ 979.20692 280.6
[M+K]+ 1000.1363 277.5
[M+H-H2O]+ 944.17036 262.3
[M+HCOO]- 1006.1713 281.2
[M+CH3COO]- 1020.1870 283.9
[M+Na-2H]- 982.14777 284.7
[M]+ 961.17255 284.2
[M]- 961.17365 284.2
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