CID 49859567

4-chloro-crotonyl-coa

Structural Information

Molecular Formula
C25H39ClN7O17P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCl)O
InChI
InChI=1S/C25H39ClN7O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,12-14,18-20,24,36-37H,5-11H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b4-3+/t14-,18-,19-,20+,24-/m1/s1
InChIKey
QYWZQBUYPWTPGB-GLTODZKNSA-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-chlorobut-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

869.1025 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.10978 244.0
[M+Na]+ 892.09172 248.8
[M-H]- 868.09522 243.2
[M+NH4]+ 887.13632 245.0
[M+K]+ 908.06566 243.0
[M+H-H2O]+ 852.09976 228.4
[M+HCOO]- 914.10070 246.5
[M+CH3COO]- 928.11635 250.0
[M+Na-2H]- 890.07717 247.9
[M]+ 869.10195 245.9
[M]- 869.10305 245.9
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

patents stripe