PubChemLite - Chembl292845 (C17H31N5O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C([C@H]1C[C@](C[C@@H]1N=C(N)N)(C(=O)O)O)NC(=O)C

InChI

InChI=1S/C17H31N5O5/c1-4-6-22(7-5-2)14(24)13(20-10(3)23)11-8-17(27,15(25)26)9-12(11)21-16(18)19/h11-13,27H,4-9H2,1-3H3,(H,20,23)(H,25,26)(H4,18,19,21)/t11-,12-,13?,17-/m0/s1

InChIKey

JHAPJHXPWDDJPW-XPXMTEPHSA-N

Compound name

(1S,3R,4S)-3-[1-acetamido-2-(dipropylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-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]+	386.23978	191.0
[M+Na]+	408.22172	190.4
[M-H]-	384.22522	192.3
[M+NH4]+	403.26632	203.5
[M+K]+	424.19566	191.9
[M+H-H2O]+	368.22976	184.4
[M+HCOO]-	430.23070	210.1
[M+CH3COO]-	444.24635	234.2
[M+Na-2H]-	406.20717	185.0
[M]+	385.23195	187.1
[M]-	385.23305	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.23978

191.0

[M+Na]+

408.22172

190.4

[M-H]-

384.22522

192.3

[M+NH4]+

403.26632

203.5

[M+K]+

424.19566

191.9

[M+H-H2O]+

368.22976

184.4

[M+HCOO]-

430.23070

210.1

[M+CH3COO]-

444.24635

234.2

[M+Na-2H]-

406.20717

185.0

[M]+

385.23195

187.1

[M]-

385.23305

187.1

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

Chembl292845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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