PubChemLite - Herbicidin f (C23H29N5O10)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/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/C23H29N5O10/c1-5-9(2)21(30)37-17-13(29)15(22(31)34-4)36-11-6-10-14(38-23(11,17)32)16(33-3)20(35-10)28-8-27-12-18(24)25-7-26-19(12)28/h5,7-8,10-11,13-17,20,29,32H,6H2,1-4H3,(H2,24,25,26)/b9-5+/t10-,11-,13-,14+,15+,16-,17+,20-,23-/m1/s1

InChIKey

PXURTMJWRXVZEJ-SYDSVXEMSA-N

Compound name

methyl (1R,3S,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	536.19875	222.0
[M+Na]+	558.18069	227.9
[M+NH4]+	553.22529	223.4
[M+K]+	574.15463	231.5
[M-H]-	534.18419	222.9
[M+Na-2H]-	556.16614	228.7
[M]+	535.19092	222.4
[M]-	535.19202	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.19875

222.0

[M+Na]+

558.18069

227.9

[M+NH4]+

553.22529

223.4

[M+K]+

574.15463

231.5

[M-H]-

534.18419

222.9

[M+Na-2H]-

556.16614

228.7

[M]+

535.19092

222.4

[M]-

535.19202

222.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Herbicidin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe