PubChemLite - Leptazoline d (C16H22N2O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](N=C(O1)C2=CC=CC=C2O)[C@@H]([C@@H](C(=O)NC(CO)CO)O)O

InChI

InChI=1S/C16H22N2O7/c1-8-12(13(22)14(23)15(24)17-9(6-19)7-20)18-16(25-8)10-4-2-3-5-11(10)21/h2-5,8-9,12-14,19-23H,6-7H2,1H3,(H,17,24)/t8-,12+,13-,14-/m0/s1

InChIKey

XXWREFOKTUTPHF-ISTUKMMPSA-N

Compound name

(2S,3S)-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxy-3-[(4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]propanamide

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]+	355.14998	181.1
[M+Na]+	377.13192	183.3
[M-H]-	353.13542	180.5
[M+NH4]+	372.17652	188.6
[M+K]+	393.10586	182.4
[M+H-H2O]+	337.13996	173.6
[M+HCOO]-	399.14090	192.8
[M+CH3COO]-	413.15655	206.3
[M+Na-2H]-	375.11737	177.4
[M]+	354.14215	179.3
[M]-	354.14325	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.14998

181.1

[M+Na]+

377.13192

183.3

[M-H]-

353.13542

180.5

[M+NH4]+

372.17652

188.6

[M+K]+

393.10586

182.4

[M+H-H2O]+

337.13996

173.6

[M+HCOO]-

399.14090

192.8

[M+CH3COO]-

413.15655

206.3

[M+Na-2H]-

375.11737

177.4

[M]+

354.14215

179.3

[M]-

354.14325

179.3

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

Leptazoline d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe