CID 135398704

5,10-methylenetetrahydromethanopterin

Structural Information

Molecular Formula
C31H45N6O16P
SMILES
C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C
InChI
InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1
InChIKey
GBMIGEWJAPFSQI-CAFBYHECSA-N
Compound name
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[(6S,6aR,7R)-3-amino-6,7-dimethyl-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

69
Patents

788.26294 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.27022 254.4
[M+Na]+ 811.25216 254.7
[M-H]- 787.25566 249.1
[M+NH4]+ 806.29676 253.4
[M+K]+ 827.22610 252.1
[M+H-H2O]+ 771.26020 237.1
[M+HCOO]- 833.26114 254.6
[M+CH3COO]- 847.27679 258.0
[M+Na-2H]- 809.23761 257.2
[M]+ 788.26239 261.2
[M]- 788.26349 261.2
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