CID 171119054

3s-hydroxy-5z-octenoyl-coa

Structural Information

Molecular Formula
C29H48N7O18P3S
SMILES
CC/C=C\C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O
InChI
InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h5-6,15-18,22-24,28,37,40-41H,4,7-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/b6-5-/t17-,18+,22+,23+,24-,28+/m0/s1
InChIKey
PFTPZODTFGWKLR-UYNKFZPLSA-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] (Z,3S)-3-hydroxyoct-5-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

907.1989 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.20618 268.2
[M+Na]+ 930.18812 272.0
[M-H]- 906.19162 267.9
[M+NH4]+ 925.23272 268.9
[M+K]+ 946.16206 266.1
[M+H-H2O]+ 890.19616 251.6
[M+HCOO]- 952.19710 269.8
[M+CH3COO]- 966.21275 272.8
[M+Na-2H]- 928.17357 272.2
[M]+ 907.19835 270.5
[M]- 907.19945 270.5
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

No patent data available for this compound.