CID 439335

3'-dephospho coenzyme a

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(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-DRCCLKDXSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [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
3
Annotation Hits

39
References

432
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 235.8
[M+Na]+ 710.13808 242.7
[M+NH4]+ 705.18268 239.0
[M+K]+ 726.11202 238.0
[M-H]- 686.14158 232.6
[M+Na-2H]- 708.12353 240.3
[M]+ 687.14831 237.1
[M]- 687.14941 237.1
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