CID 171119056

3s-hydroxy-6z,9z-dodecatrienoyl-coa

Structural Information

Molecular Formula
C33H54N7O18P3S
SMILES
CC/C=C\C/C=C\CC[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/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h5-6,8-9,19-22,26-28,32,41,44-45H,4,7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b6-5-,9-8-/t21-,22+,26+,27+,28-,32+/m0/s1
InChIKey
NDDKUFHTEDOPBC-CCDNOCRPSA-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] (3S,6Z,9Z)-3-hydroxydodeca-6,9-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

961.2459 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.25318 279.2
[M+Na]+ 984.23512 282.9
[M-H]- 960.23862 279.0
[M+NH4]+ 979.27972 279.7
[M+K]+ 1000.2091 276.4
[M+H-H2O]+ 944.24316 262.1
[M+HCOO]- 1006.2441 280.4
[M+CH3COO]- 1020.2598 283.2
[M+Na-2H]- 982.22057 283.5
[M]+ 961.24535 281.3
[M]- 961.24645 281.3
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.