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]+ 527.19014 224.6
[M+Na]+ 549.17208 226.6
[M-H]- 525.17558 215.1
[M+NH4]+ 544.21668 226.0
[M+K]+ 565.14602 225.8
[M+H-H2O]+ 509.18012 215.4
[M+HCOO]- 571.18106 223.7
[M+CH3COO]- 585.19671 243.5
[M+Na-2H]- 547.15753 221.4
[M]+ 526.18231 224.0
[M]- 526.18341 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.