CID 135563754

N(2)-(adp-d-ribosyl)-cgmp

Structural Information

Molecular Formula
C25H33N10O20P3
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)NC5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C(N=CN=C87)N)O)O)O)O)O)OP(=O)(O1)O
InChI
InChI=1S/C25H33N10O20P3/c26-18-10-19(28-4-27-18)34(5-29-10)23-15(39)13(37)8(52-23)2-50-58(46,47)55-57(44,45)49-1-7-12(36)14(38)22(51-7)33-25-31-20-11(21(41)32-25)30-6-35(20)24-16(40)17-9(53-24)3-48-56(42,43)54-17/h4-9,12-17,22-24,36-40H,1-3H2,(H,42,43)(H,44,45)(H,46,47)(H2,26,27,28)(H2,31,32,33,41)/t7-,8-,9-,12-,13-,14-,15-,16-,17-,22?,23-,24-/m1/s1
InChIKey
JAHNWSMQWATOLB-SMYGHKHBSA-N
Compound name
[[(2R,3S,4R)-5-[[9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-oxo-1H-purin-2-yl]amino]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.1085 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.11578 258.8
[M+Na]+ 909.09772 265.9
[M+NH4]+ 904.14232 262.2
[M+K]+ 925.07166 267.4
[M-H]- 885.10122 258.0
[M+Na-2H]- 907.08317 253.4
[M]+ 886.10795 260.8
[M]- 886.10905 260.8
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.