CID 71768120

Cadprp

Structural Information

Molecular Formula
C15H23N5O16P3
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C[N+](=C4N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)OP(=O)(O)O)O
InChI
InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p+1/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey
FUQPZSKOSARDNY-KEOHHSTQSA-O
Compound name
[(2R,3R,4S,5R,13R,14R,15R,16R)-24-amino-3,4,8,10,14-pentahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraen-15-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

622.0353 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.04258 209.4
[M+Na]+ 645.02452 213.8
[M-H]- 621.02802 202.1
[M+NH4]+ 640.06912 209.4
[M+K]+ 660.99846 210.8
[M+H-H2O]+ 605.03256 202.0
[M+HCOO]- 667.03350 211.8
[M+CH3COO]- 681.04915 216.0
[M+Na-2H]- 643.00997 201.4
[M]+ 622.03475 211.9
[M]- 622.03585 211.9
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

No patent data available for this compound.