CID 162640004

2''-o-biotinyl-adp-d-ribose

Structural Information

Molecular Formula
C25H37N7O16P2S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O[C@@H]3[C@@H]([C@H](OC3O)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)NC(=O)N2
InChI
InChI=1S/C25H37N7O16P2S/c26-21-16-22(28-8-27-21)32(9-29-16)23-19(36)17(34)11(45-23)5-43-49(39,40)48-50(41,42)44-6-12-18(35)20(24(37)46-12)47-14(33)4-2-1-3-13-15-10(7-51-13)30-25(38)31-15/h8-13,15,17-20,23-24,34-37H,1-7H2,(H,39,40)(H,41,42)(H2,26,27,28)(H2,30,31,38)/t10-,11+,12+,13-,15-,17+,18+,19+,20+,23+,24?/m0/s1
InChIKey
GCWCBBFOEBTFCM-ZRNDBVKMSA-N
Compound name
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.1493 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.15658 258.1
[M+Na]+ 808.13852 265.6
[M+NH4]+ 803.18312 260.9
[M+K]+ 824.11246 263.4
[M-H]- 784.14202 255.5
[M+Na-2H]- 806.12397 252.7
[M]+ 785.14875 259.4
[M]- 785.14985 259.4
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.