CID 165363

Desulfo-coenzyme a

Structural Information

Molecular Formula
C21H36N7O16P3
SMILES
CCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
InChI
InChI=1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKey
ILWZMFJBPIYQKW-IBOSZNHHSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

735.1431 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.15038 236.7
[M+Na]+ 758.13232 239.7
[M-H]- 734.13582 234.1
[M+NH4]+ 753.17692 236.5
[M+K]+ 774.10626 236.0
[M+H-H2O]+ 718.14036 220.3
[M+HCOO]- 780.14130 238.2
[M+CH3COO]- 794.15695 242.1
[M+Na-2H]- 756.11777 237.4
[M]+ 735.14255 232.9
[M]- 735.14365 232.9
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