CID 126961144

Opc4-3-hydroxyacyl-coa

Structural Information

Molecular Formula
C35H56N7O19P3S
SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)C[C@@H](CC(=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
InChI
InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,21+,22+,24-,28-,29-,30+,34-/m1/s1
InChIKey
YUFHOTSRMDFGNS-GBYPGRTBSA-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)-3-hydroxy-4-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]butanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1003.2565 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.2638 283.7
[M+Na]+ 1026.2457 288.0
[M-H]- 1002.2492 285.0
[M+NH4]+ 1021.2903 284.9
[M+K]+ 1042.2197 284.9
[M+H-H2O]+ 986.25376 266.7
[M+HCOO]- 1048.2547 285.3
[M+CH3COO]- 1062.2704 287.9
[M+Na-2H]- 1024.2312 286.5
[M]+ 1003.2560 285.6
[M]- 1003.2570 285.6
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.