CID 155289469

Asc-omegadeltac5-coa

Structural Information

Molecular Formula
C32H52N7O21P3S
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C32H52N7O21P3S/c1-17-18(40)12-19(41)31(57-17)54-10-5-4-6-22(43)64-11-9-34-21(42)7-8-35-29(46)26(45)32(2,3)14-56-63(52,53)60-62(50,51)55-13-20-25(59-61(47,48)49)24(44)30(58-20)39-16-38-23-27(33)36-15-37-28(23)39/h4,6,15-20,24-26,30-31,40-41,44-45H,5,7-14H2,1-3H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b6-4+/t17-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1
InChIKey
POHOGCSKCVODEW-BHXKPVSNSA-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] (E)-5-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypent-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

995.21497 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.22225 287.3
[M+Na]+ 1018.2042 289.8
[M-H]- 994.20769 287.4
[M+NH4]+ 1013.2488 287.7
[M+K]+ 1034.1781 286.0
[M+H-H2O]+ 978.21223 273.3
[M+HCOO]- 1040.2132 288.2
[M+CH3COO]- 1054.2288 290.7
[M+Na-2H]- 1016.1896 293.7
[M]+ 995.21442 285.9
[M]- 995.21552 285.9
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.