CID 91828230

Prenyl-fmnh2(2-)

Structural Information

Molecular Formula
C22H31N4O9P
SMILES
CC1=CC2=C3C(=C1C)C(CCN3C4C(=O)NC(=O)N=C4N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)(C)C
InChI
InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/t13-,14+,17?,18-/m0/s1
InChIKey
LPYXQZQRAPEQHK-YWGCOLQPSA-N
Compound name
[(2R,3S,4S)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-3,5-dioxo-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-6,9(17),10,12-tetraen-8-yl)pentyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.18286 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.190136 224.6
[M+Na]+ 549.172078 226.6
[M-H]- 525.175584 215.1
[M+NH4]+ 544.216683 226.0
[M+K]+ 565.146018 225.8
[M+H-H2O]+ 509.180120 215.4
[M+HCOO]- 571.181061 223.7
[M+CH3COO]- 585.196711 243.5
[M+Na-2H]- 547.157526 221.4
[M]+ 526.18231142 224.0
[M]- 526.18340858 224.0
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.