PubChemLite - Chembl321962 (C18H31N5O5)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C

InChI

InChI=1S/C18H31N5O5/c1-4-6-8-23(9-7-5-2)16(25)15-14(21-11(3)24)12(22-18(19)20)10-13(28-15)17(26)27/h10,12,14-15H,4-9H2,1-3H3,(H,21,24)(H,26,27)(H4,19,20,22)/t12-,14+,15+/m0/s1

InChIKey

LCFSIJBXLXMEAM-NWANDNLSSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(dibutylcarbamoyl)-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]+	398.23978	201.1
[M+Na]+	420.22172	201.2
[M-H]-	396.22522	204.4
[M+NH4]+	415.26632	209.2
[M+K]+	436.19566	202.6
[M+H-H2O]+	380.22976	191.7
[M+HCOO]-	442.23070	220.8
[M+CH3COO]-	456.24635	240.9
[M+Na-2H]-	418.20717	195.8
[M]+	397.23195	200.1
[M]-	397.23305	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.23978

201.1

[M+Na]+

420.22172

201.2

[M-H]-

396.22522

204.4

[M+NH4]+

415.26632

209.2

[M+K]+

436.19566

202.6

[M+H-H2O]+

380.22976

191.7

[M+HCOO]-

442.23070

220.8

[M+CH3COO]-

456.24635

240.9

[M+Na-2H]-

418.20717

195.8

[M]+

397.23195

200.1

[M]-

397.23305

200.1

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

Chembl321962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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