CID 137034790

Cyclic inosine diphosphate-ribose

Structural Information

Molecular Formula
C15H21N4O14P2
SMILES
C1[C@H]2[C@H]([C@H]([C@@H](O2)N3C=[N+]([C@H]4[C@@H]([C@@H]([C@@H](O4)COP(=O)(OP(=O)(O1)O)O)O)O)C5=C3C(=O)NC=N5)O)O
InChI
InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-18(14(31-5)10(8)22)7-12(19)16-3-17-13(7)24/h3-6,8-11,14-15,20-23H,1-2H2,(H2-,16,17,24,25,26,27,28)/p+1/t5-,6-,8+,9+,10+,11+,14+,15+/m0/s1
InChIKey
KZFFJWPOKMETIG-MKEWTVTGSA-O
Compound name
(2R,3R,4S,5S,13S,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-1,19,21-triaza-17-azonia-8lambda5,10lambda5-diphosphapentacyclo[15.6.1.12,5.113,16.018,23]hexacosa-17(24),18(23),19-trien-22-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.053 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.06028 207.8
[M+Na]+ 566.04222 210.8
[M+NH4]+ 561.08682 208.1
[M+K]+ 582.01616 216.2
[M-H]- 542.04572 202.2
[M+Na-2H]- 564.02767 205.7
[M]+ 543.05245 205.9
[M]- 543.05355 205.9
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

No patent data available for this compound.