CID 135921687

Chebi:132069

Structural Information

Molecular Formula
C10H16N5O14P3
SMILES
C([C@@H]1[C@@]2([C@H]([C@@H](O1)N3[C@@H]2NC4=C3N=C(NC4=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t2-,4+,7-,8+,10+/m1/s1
InChIKey
HRBCPXBJAWPPIC-FLISOKMQSA-N
Compound name
[[(1R,10S,11R,12R,14R)-5-amino-11,14-dihydroxy-7-oxo-13-oxa-2,4,6,9-tetrazatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4-dien-12-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

522.99066 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.997936 197.3
[M+Na]+ 545.979878 200.8
[M-H]- 521.983384 191.0
[M+NH4]+ 541.024483 196.4
[M+K]+ 561.953818 203.2
[M+H-H2O]+ 505.987920 184.8
[M+HCOO]- 567.988861 199.0
[M+CH3COO]- 582.004511 203.8
[M+Na-2H]- 543.965326 185.0
[M]+ 522.99011142 182.6
[M]- 522.99120858 182.6
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