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
4
Annotation Hits

17
References

3454
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 180.6
[M+Na]+ 418.00152 187.3
[M+NH4]+ 413.04612 182.9
[M+K]+ 433.97546 184.1
[M-H]- 394.00502 177.6
[M+Na-2H]- 415.98697 177.5
[M]+ 395.01175 180.9
[M]- 395.01285 180.9
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