PubChemLite - Schembl2397891 (C18H28N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)OC)N1C[C@H]2O[C@@H](C1=O)[C@H](O2)C(=O)N3CCCCC3

InChI

InChI=1S/C18H28N2O6/c1-11(2)9-12(18(23)24-3)20-10-13-25-14(15(26-13)17(20)22)16(21)19-7-5-4-6-8-19/h11-15H,4-10H2,1-3H3/t12-,13+,14-,15+/m0/s1

InChIKey

MNTZQPYJSPFTGX-LJISPDSOSA-N

Compound name

methyl (2S)-4-methyl-2-[(1R,5R,7S)-2-oxo-7-(piperidine-1-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-3-yl]pentanoate

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]+	369.20201	187.5
[M+Na]+	391.18395	189.0
[M-H]-	367.18745	190.1
[M+NH4]+	386.22855	196.9
[M+K]+	407.15789	190.3
[M+H-H2O]+	351.19199	180.1
[M+HCOO]-	413.19293	193.8
[M+CH3COO]-	427.20858	217.6
[M+Na-2H]-	389.16940	183.3
[M]+	368.19418	186.9
[M]-	368.19528	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.20201

187.5

[M+Na]+

391.18395

189.0

[M-H]-

367.18745

190.1

[M+NH4]+

386.22855

196.9

[M+K]+

407.15789

190.3

[M+H-H2O]+

351.19199

180.1

[M+HCOO]-

413.19293

193.8

[M+CH3COO]-

427.20858

217.6

[M+Na-2H]-

389.16940

183.3

[M]+

368.19418

186.9

[M]-

368.19528

186.9

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

Schembl2397891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe