PubChemLite - Ppi-2458 (C22H36N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)N)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]3([C@H](O3)CC=C(C)C)C

InChI

InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1

InChIKey

QBDVVYNLLXGUGN-XGTBZJOHSA-N

Compound name

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate

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]+	425.26460	172.2
[M+Na]+	447.24654	179.8
[M+NH4]+	442.29114	179.1
[M+K]+	463.22048	179.4
[M-H]-	423.25004	187.7
[M+Na-2H]-	445.23199	179.9
[M]+	424.25677	179.6
[M]-	424.25787	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.26460

172.2

[M+Na]+

447.24654

179.8

[M+NH4]+

442.29114

179.1

[M+K]+

463.22048

179.4

[M-H]-

423.25004

187.7

[M+Na-2H]-

445.23199

179.9

[M]+

424.25677

179.6

[M]-

424.25787

179.6

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

Ppi-2458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe