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

9
Patents

877.18835 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.19563 264.3
[M+Na]+ 900.17757 268.8
[M-H]- 876.18107 263.3
[M+NH4]+ 895.22217 265.0
[M+K]+ 916.15151 262.5
[M+H-H2O]+ 860.18561 248.0
[M+HCOO]- 922.18655 266.1
[M+CH3COO]- 936.20220 269.2
[M+Na-2H]- 898.16302 266.9
[M]+ 877.18780 266.2
[M]- 877.18890 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