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 235.7
[M+Na]+ 909.09772 239.2
[M-H]- 885.10122 230.2
[M+NH4]+ 904.14232 235.9
[M+K]+ 925.07166 246.6
[M+H-H2O]+ 869.10576 230.3
[M+HCOO]- 931.10670 237.3
[M+CH3COO]- 945.12235 240.7
[M+Na-2H]- 907.08317 223.9
[M]+ 886.10795 231.6
[M]- 886.10905 231.6
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.