CID 14213375

Agrocin 84

Structural Information

Molecular Formula
C22H36N6O16P2
SMILES
CC(C)C(C(C(=O)NP(=O)(O)OCC1CC(C(O1)N2C=NC3=C(N=CN=C32)NP(=O)(O)OC4C(C(C(O4)C(CO)O)O)O)O)O)O
InChI
InChI=1S/C22H36N6O16P2/c1-8(2)13(32)15(34)20(36)27-45(37,38)41-5-9-3-10(30)21(42-9)28-7-25-12-18(23-6-24-19(12)28)26-46(39,40)44-22-16(35)14(33)17(43-22)11(31)4-29/h6-11,13-17,21-22,29-35H,3-5H2,1-2H3,(H2,27,36,37,38)(H2,23,24,26,39,40)
InChIKey
FIMRCGIHIAIVOL-UHFFFAOYSA-N
Compound name
[5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy-N-[9-[5-[[[(2,3-dihydroxy-4-methylpentanoyl)amino]-hydroxyphosphoryl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

0
Patents

702.1663 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.17358 236.7
[M+Na]+ 725.15552 237.6
[M-H]- 701.15902 234.4
[M+NH4]+ 720.20012 236.7
[M+K]+ 741.12946 241.4
[M+H-H2O]+ 685.16356 221.7
[M+HCOO]- 747.16450 238.2
[M+CH3COO]- 761.18015 242.0
[M+Na-2H]- 723.14097 237.5
[M]+ 702.16575 238.4
[M]- 702.16685 238.4
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

No patent data available for this compound.