CID 135398722

7,8-dihydromethanopterin(3-)

Structural Information

Molecular Formula
C30H43N6O16P
SMILES
C[C@H]1C(=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/C30H43N6O16P/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/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,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-,23+,24-,25-,29+/m1/s1
InChIKey
WTMBWYHMZCVPRJ-WJBIZLLUSA-N
Compound name
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-7-methyl-4-oxo-7,8-dihydro-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

0
References

0
Patents

774.2473 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.25458 253.6
[M+Na]+ 797.23652 253.5
[M-H]- 773.24002 250.1
[M+NH4]+ 792.28112 253.1
[M+K]+ 813.21046 248.7
[M+H-H2O]+ 757.24456 235.3
[M+HCOO]- 819.24550 254.3
[M+CH3COO]- 833.26115 257.8
[M+Na-2H]- 795.22197 265.1
[M]+ 774.24675 265.0
[M]- 774.24785 265.0
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.