CID 145712524

Sulfinamide-coa

Structural Information

Molecular Formula
C21H37N8O17P3S
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)NCCS(=O)N)O
InChI
InChI=1S/C21H37N8O17P3S/c1-21(2,16(32)19(33)25-4-3-12(30)24-5-6-50(23)41)8-43-49(39,40)46-48(37,38)42-7-11-15(45-47(34,35)36)14(31)20(44-11)29-10-28-13-17(22)26-9-27-18(13)29/h9-11,14-16,20,31-32H,3-8,23H2,1-2H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,22,26,27)(H2,34,35,36)/t11-,14-,15-,16+,20-,50?/m1/s1
InChIKey
MWWQQWXDRMNQHJ-YDMXNRAMSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfinamoylethylamino)propyl]amino]butyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.12103 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.12831 249.4
[M+Na]+ 821.11025 253.3
[M-H]- 797.11375 248.0
[M+NH4]+ 816.15485 250.1
[M+K]+ 837.08419 249.8
[M+H-H2O]+ 781.11829 233.5
[M+HCOO]- 843.11923 251.4
[M+CH3COO]- 857.13488 254.8
[M+Na-2H]- 819.09570 253.3
[M]+ 798.12048 251.8
[M]- 798.12158 251.8
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.