Leptazoline b (C16H21ClN2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H21ClN2O7/c1-7-12(13(23)14(24)15(25)18-9(5-20)6-21)19-16(26-7)10-4-8(17)2-3-11(10)22/h2-4,7,9,12-14,20-24H,5-6H2,1H3,(H,18,25)/t7-,12+,13-,14-/m0/s1

InChIKey

DQWZJXAZNNVHLN-MBTXQYBYSA-N

Compound name

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

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]+	389.111006	185.3
[M+Na]+	411.092948	189.2
[M-H]-	387.096454	185.3
[M+NH4]+	406.137553	192.9
[M+K]+	427.066888	186.8
[M+H-H2O]+	371.100990	179.3
[M+HCOO]-	433.101931	192.8
[M+CH3COO]-	447.117581	211.3
[M+Na-2H]-	409.078396	181.0
[M]+	388.10318142	186.4
[M]-	388.10427858	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.111006

185.3

[M+Na]+

411.092948

189.2

[M-H]-

387.096454

185.3

[M+NH4]+

406.137553

192.9

[M+K]+

427.066888

186.8

[M+H-H2O]+

371.100990

179.3

[M+HCOO]-

433.101931

192.8

[M+CH3COO]-

447.117581

211.3

[M+Na-2H]-

409.078396

181.0

[M]+

388.10318142

186.4

[M]-

388.10427858

186.4

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

Leptazoline b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe