CID 90220706

(2e)-heptenoyl-coa

Structural Information

Molecular Formula
C28H46N7O17P3S
SMILES
CCCC/C=C/C(=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
InChI
InChI=1S/C28H46N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h7-8,15-17,21-23,27,38-39H,4-6,9-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b8-7+/t17-,21-,22-,23+,27-/m1/s1
InChIKey
PWHBHJPLLWGXPL-YSSUZGETSA-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)-hept-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

877.18835 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.195626 264.3
[M+Na]+ 900.177568 268.8
[M-H]- 876.181074 263.3
[M+NH4]+ 895.222173 265.0
[M+K]+ 916.151508 262.5
[M+H-H2O]+ 860.185610 248.0
[M+HCOO]- 922.186551 266.1
[M+CH3COO]- 936.202201 269.2
[M+Na-2H]- 898.163016 266.9
[M]+ 877.18780142 266.2
[M]- 877.18889858 266.2
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

patents stripe