CID 444485

Dephospho-coa

Structural Information

Molecular Formula
C21H35N7O13P2S
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)O)[C@H](C(=O)NCCC(=O)NCCS)O
InChI
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
InChIKey
KDTSHFARGAKYJN-IBOSZNHHSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

455
Patents

687.14886 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.15614 238.5
[M+Na]+ 710.13808 243.5
[M-H]- 686.14158 234.7
[M+NH4]+ 705.18268 239.3
[M+K]+ 726.11202 239.2
[M+H-H2O]+ 670.14612 222.5
[M+HCOO]- 732.14706 240.8
[M+CH3COO]- 746.16271 269.7
[M+Na-2H]- 708.12353 240.4
[M]+ 687.14831 245.3
[M]- 687.14941 245.3
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.