Ncgc00400180-01 (C17H29N3O6)

Structural Information

Molecular Formula

SMILES

C1CC1C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)CC(=O)NCCN3CCOCC3)O)O

InChI

InChI=1S/C17H29N3O6/c21-14(18-3-4-20-5-7-25-8-6-20)9-12-15(22)16(23)13(26-12)10-19-17(24)11-1-2-11/h11-13,15-16,22-23H,1-10H2,(H,18,21)(H,19,24)/t12-,13+,15-,16+/m0/s1

InChIKey

SRGQJTJULYVHLM-LQKXBSAESA-N

Compound name

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]oxolan-2-yl]methyl]cyclopropanecarboxamide

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]+	372.212906	182.9
[M+Na]+	394.194848	185.0
[M-H]-	370.198354	189.1
[M+NH4]+	389.239453	185.9
[M+K]+	410.168788	183.0
[M+H-H2O]+	354.202890	175.3
[M+HCOO]-	416.203831	195.4
[M+CH3COO]-	430.219481	217.7
[M+Na-2H]-	392.180296	181.1
[M]+	371.20508142	182.4
[M]-	371.20617858	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.212906

182.9

[M+Na]+

394.194848

185.0

[M-H]-

370.198354

189.1

[M+NH4]+

389.239453

185.9

[M+K]+

410.168788

183.0

[M+H-H2O]+

354.202890

175.3

[M+HCOO]-

416.203831

195.4

[M+CH3COO]-

430.219481

217.7

[M+Na-2H]-

392.180296

181.1

[M]+

371.20508142

182.4

[M]-

371.20617858

182.4

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

Ncgc00400180-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe