CID 444485

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@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

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 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

literature stripe

Patent stripe

patents stripe