CID 6441694

Herbicidin a

Structural Information

Molecular Formula
C23H29N5O11
SMILES
C/C=C(\CO)/C(=O)O[C@H]1[C@@H]([C@H](O[C@H]2[C@]1(O[C@H]3[C@@H](C2)O[C@H]([C@@H]3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
InChI
InChI=1S/C23H29N5O11/c1-4-9(6-29)21(31)38-17-13(30)15(22(32)35-3)37-11-5-10-14(39-23(11,17)33)16(34-2)20(36-10)28-8-27-12-18(24)25-7-26-19(12)28/h4,7-8,10-11,13-17,20,29-30,33H,5-6H2,1-3H3,(H2,24,25,26)/b9-4+/t10-,11-,13-,14+,15+,16-,17+,20-,23-/m1/s1
InChIKey
LOWKANMKNQBRPJ-MRAUHCMASA-N
Compound name
methyl (1R,3S,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-13-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-4-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

40
Patents

551.18634 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.19362 213.2
[M+Na]+ 574.17556 213.4
[M-H]- 550.17906 205.3
[M+NH4]+ 569.22016 212.5
[M+K]+ 590.14950 213.8
[M+H-H2O]+ 534.18360 202.6
[M+HCOO]- 596.18454 214.7
[M+CH3COO]- 610.20019 219.2
[M+Na-2H]- 572.16101 219.2
[M]+ 551.18579 221.1
[M]- 551.18689 221.1
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