CID 135524753

7-deaza-ddg.alpha.bcf2tp

Structural Information

Molecular Formula
C12H16BF2N4O10P3
SMILES
[B-][P@](=O)(OC[C@@H]1CC[C@@H](O1)N2C=CC3=C2N=C(NC3=O)N)OP(=O)(C(F)(F)P(=O)(O)O)O
InChI
InChI=1S/C12H16BF2N4O10P3/c13-32(26,29-31(24,25)12(14,15)30(21,22)23)27-5-6-1-2-8(28-6)19-4-3-7-9(19)17-11(16)18-10(7)20/h3-4,6,8H,1-2,5H2,(H,24,25)(H2,21,22,23)(H3,16,17,18,20)/q-1/t6-,8+,32-/m0/s1
InChIKey
QIJHZPAESHMEMO-GEDRQIOBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.01404 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.02132 205.0
[M+Na]+ 541.00326 205.8
[M-H]- 517.00676 198.5
[M+NH4]+ 536.04786 206.4
[M+K]+ 556.97720 208.5
[M+H-H2O]+ 501.01130 193.2
[M+HCOO]- 563.01224 225.3
[M+CH3COO]- 577.02789 229.5
[M+Na-2H]- 538.98871 204.1
[M]+ 518.01349 200.5
[M]- 518.01459 200.5
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

No patent data available for this compound.