CID 92753

Propionyl-coa

Structural Information

Molecular Formula
C24H40N7O17P3S
SMILES
CCC(=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/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKey
QAQREVBBADEHPA-IEXPHMLFSA-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] propanethioate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

213
References

7313
Patents

823.1414 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.14868 253.2
[M+Na]+ 846.13062 257.8
[M-H]- 822.13412 252.1
[M+NH4]+ 841.17522 254.0
[M+K]+ 862.10456 252.1
[M+H-H2O]+ 806.13866 237.3
[M+HCOO]- 868.13960 255.3
[M+CH3COO]- 882.15525 258.6
[M+Na-2H]- 844.11607 255.5
[M]+ 823.14085 255.1
[M]- 823.14195 255.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe