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 196.9
[M+Na]+ 566.04222 200.1
[M-H]- 542.04572 189.3
[M+NH4]+ 561.08682 196.9
[M+K]+ 582.01616 200.5
[M+H-H2O]+ 526.05026 189.1
[M+HCOO]- 588.05120 199.5
[M+CH3COO]- 602.06685 204.3
[M+Na-2H]- 564.02767 192.3
[M]+ 543.05245 200.9
[M]- 543.05355 200.9
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.