PubChemLite - Herbicidin b (C18H23N5O9)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@@](O2)([C@H]([C@@H]([C@H](O3)C(=O)OC)O)O)O)O[C@H]1N4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C18H23N5O9/c1-28-12-10-6(30-16(12)23-5-22-8-14(19)20-4-21-15(8)23)3-7-18(27,32-10)13(25)9(24)11(31-7)17(26)29-2/h4-7,9-13,16,24-25,27H,3H2,1-2H3,(H2,19,20,21)/t6-,7-,9-,10+,11+,12-,13+,16-,18-/m1/s1

InChIKey

GZBSICLBZYSADI-DHNWSQMASA-N

Compound name

methyl (1S,3S,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12,13-trihydroxy-4-methoxy-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]+	454.15685	203.6
[M+Na]+	476.13879	211.2
[M+NH4]+	471.18339	206.8
[M+K]+	492.11273	214.0
[M-H]-	452.14229	205.5
[M+Na-2H]-	474.12424	199.4
[M]+	453.14902	204.7
[M]-	453.15012	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.15685

203.6

[M+Na]+

476.13879

211.2

[M+NH4]+

471.18339

206.8

[M+K]+

492.11273

214.0

[M-H]-

452.14229

205.5

[M+Na-2H]-

474.12424

199.4

[M]+

453.14902

204.7

[M]-

453.15012

204.7

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

Herbicidin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe