CID 123847

Cyclic adp-ribose

Structural Information

Molecular Formula
C15H21N5O13P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O
InChI
InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey
BQOHYSXSASDCEA-KEOHHSTQSA-N
Compound name
(2R,3R,4S,5R,13R,14S,15R,16R)-8,10-dihydroxy-24-imino-8,10-dioxo-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-triene-3,4,14,15-tetrol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

778
References

3542
Patents

541.0611 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.06838 220.9
[M+Na]+ 564.05032 225.7
[M+NH4]+ 559.09492 222.1
[M+K]+ 580.02426 230.9
[M-H]- 540.05382 217.7
[M+Na-2H]- 562.03577 216.2
[M]+ 541.06055 220.2
[M]- 541.06165 220.2
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

patents stripe