CID 135398581

Molybdopterin

Structural Information

Molecular Formula
C10H14N5O6PS2
SMILES
C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O
InChI
InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1
InChIKey
HPEUEJRPDGMIMY-IFQPEPLCSA-N
Compound name
[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

3232
Patents

395.0123 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.01958 175.5
[M+Na]+ 418.00152 181.8
[M-H]- 394.00502 167.5
[M+NH4]+ 413.04612 179.4
[M+K]+ 433.97546 176.5
[M+H-H2O]+ 378.00956 167.6
[M+HCOO]- 440.01050 177.3
[M+CH3COO]- 454.02615 211.4
[M+Na-2H]- 415.98697 176.8
[M]+ 395.01175 173.3
[M]- 395.01285 173.3
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.