CID 3081970

Lactyl-coa

Structural Information

Molecular Formula
C24H40N7O18P3S
SMILES
CC(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)O
InChI
InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t12?,13-,16-,17-,18+,22-/m1/s1
InChIKey
VIWKEBOLLIEAIL-FBMOWMAESA-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] 2-hydroxypropanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

684
Patents

839.13635 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.14363 253.9
[M+Na]+ 862.12557 257.7
[M-H]- 838.12907 253.5
[M+NH4]+ 857.17017 254.6
[M+K]+ 878.09951 252.6
[M+H-H2O]+ 822.13361 237.8
[M+HCOO]- 884.13455 255.9
[M+CH3COO]- 898.15020 259.2
[M+Na-2H]- 860.11102 257.5
[M]+ 839.13580 256.2
[M]- 839.13690 256.2
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

No patent data available for this compound.