CID 86289537

3-sulfinopropanoyl-coa

Structural Information

Molecular Formula
C24H40N7O19P3S2
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)CCS(=O)O)O
InChI
InChI=1S/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKey
NQBUSKKVOLGOGY-IEXPHMLFSA-N
Compound name
3-[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]ethylsulfanyl]-3-oxopropane-1-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

887.10333 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.11061 260.1
[M+Na]+ 910.09255 265.6
[M-H]- 886.09605 260.4
[M+NH4]+ 905.13715 261.7
[M+K]+ 926.06649 259.3
[M+H-H2O]+ 870.10059 245.4
[M+HCOO]- 932.10153 262.8
[M+CH3COO]- 946.11718 265.9
[M+Na-2H]- 908.07800 264.1
[M]+ 887.10278 266.1
[M]- 887.10388 266.1
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