CID 135398589

5-methyltetrahydrosarcinapterin(4-)

Structural Information

Molecular Formula
C36H54N7O19P
SMILES
C[C@H]1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H,40,53)(H,46,47)(H,48,49)(H,55,56)(H,57,58)(H4,37,39,41,42,54)/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1
InChIKey
DVZXLRSUEMKBID-XVKAKHOPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

919.3212 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.32848 280.6
[M+Na]+ 942.31042 287.9
[M+NH4]+ 937.35502 286.7
[M+K]+ 958.28436 284.7
[M-H]- 918.31392 281.3
[M+Na-2H]- 940.29587 298.7
[M]+ 919.32065 285.4
[M]- 919.32175 285.4
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

patents stripe