CID 135480134

N(2),n(2),n(7)-trimethylguanosine 5'-phosphate(1-)

Structural Information

Molecular Formula
C13H21N5O8P
SMILES
CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
InChI
InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/p+1/t6-,8-,9-,12-/m1/s1
InChIKey
ZKNRLOCMOKOKHW-WOUKDFQISA-O
Compound name
[(2R,3S,4R,5R)-5-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.11276 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12004 187.1
[M+Na]+ 429.10198 193.7
[M-H]- 405.10548 186.8
[M+NH4]+ 424.14658 193.0
[M+K]+ 445.07592 188.1
[M+H-H2O]+ 389.11002 180.7
[M+HCOO]- 451.11096 203.5
[M+CH3COO]- 465.12661 210.6
[M+Na-2H]- 427.08743 188.9
[M]+ 406.11221 189.3
[M]- 406.11331 189.3
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.