CID 135398665

5,6,7,8-tetrahydromethanopterin(3-)

Structural Information

Molecular Formula
C30H45N6O16P
SMILES
C[C@H]1[C@@H](NC2=C(N1)N=C(NC2=O)N)[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)O)O)O)O)O)O
InChI
InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1
InChIKey
SCBIBGUJSMHIAI-LHIIQLEZSA-N
Compound name
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

257
Patents

776.26294 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.27022 253.0
[M+Na]+ 799.25216 252.1
[M-H]- 775.25566 248.9
[M+NH4]+ 794.29676 252.1
[M+K]+ 815.22610 248.5
[M+H-H2O]+ 759.26020 234.6
[M+HCOO]- 821.26114 253.3
[M+CH3COO]- 835.27679 256.8
[M+Na-2H]- 797.23761 264.8
[M]+ 776.26239 262.4
[M]- 776.26349 262.4
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