CID 90657718

Dihydro-4-coumaroyl-coa

Structural Information

Molecular Formula
C30H44N7O18P3S
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)CCC4=CC=C(C=C4)O)O
InChI
InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
InChIKey
KGYNXBHEANIYOS-FUEUKBNZSA-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-(4-hydroxyphenyl)propanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4
Patents

915.16766 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.17494 272.1
[M+Na]+ 938.15688 277.9
[M-H]- 914.16038 272.5
[M+NH4]+ 933.20148 273.6
[M+K]+ 954.13082 271.3
[M+H-H2O]+ 898.16492 255.1
[M+HCOO]- 960.16586 274.5
[M+CH3COO]- 974.18151 277.3
[M+Na-2H]- 936.14233 275.7
[M]+ 915.16711 277.7
[M]- 915.16821 277.7
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