CID 71448917

Trans-2-enoyl-opc4-coa

Structural Information

Molecular Formula
C35H54N7O18P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)C/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
InChI
InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1
InChIKey
QSAQFDYWYNLXEC-GUQXGGMCSA-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)-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]but-2-enethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

985.2459 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.25318 280.7
[M+Na]+ 1008.2351 285.6
[M-H]- 984.23862 281.4
[M+NH4]+ 1003.2797 281.9
[M+K]+ 1024.2091 282.0
[M+H-H2O]+ 968.24316 263.9
[M+HCOO]- 1030.2441 282.5
[M+CH3COO]- 1044.2598 285.1
[M+Na-2H]- 1006.2206 282.2
[M]+ 985.24535 282.2
[M]- 985.24645 282.2
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

No patent data available for this compound.