PubChemLite - Chembl1185762 (C24H44N4O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCO[C@H](CC)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C

InChI

InChI=1S/C24H44N4O5/c1-4-6-7-8-9-10-11-12-13-14-15-32-19(5-2)22-21(27-17(3)29)18(28-24(25)26)16-20(33-22)23(30)31/h16,18-19,21-22H,4-15H2,1-3H3,(H,27,29)(H,30,31)(H4,25,26,28)/t18-,19+,21+,22-/m0/s1

InChIKey

WMVLYJKCWDGCOY-PSBKLILYSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-1-dodecoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

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]+	469.33846	223.7
[M+Na]+	491.32040	221.4
[M-H]-	467.32390	224.3
[M+NH4]+	486.36500	228.5
[M+K]+	507.29434	220.6
[M+H-H2O]+	451.32844	213.7
[M+HCOO]-	513.32938	239.6
[M+CH3COO]-	527.34503	251.0
[M+Na-2H]-	489.30585	215.8
[M]+	468.33063	225.0
[M]-	468.33173	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33846

223.7

[M+Na]+

491.32040

221.4

[M-H]-

467.32390

224.3

[M+NH4]+

486.36500

228.5

[M+K]+

507.29434

220.6

[M+H-H2O]+

451.32844

213.7

[M+HCOO]-

513.32938

239.6

[M+CH3COO]-

527.34503

251.0

[M+Na-2H]-

489.30585

215.8

[M]+

468.33063

225.0

[M]-

468.33173

225.0

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

Chembl1185762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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