PubChemLite - Carboxamide deriv. 5r (C22H39N5O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCN(CCC)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/C22H39N5O5/c1-4-6-7-8-9-10-11-13-27(12-5-2)20(29)19-18(25-15(3)28)16(26-22(23)24)14-17(32-19)21(30)31/h14,16,18-19H,4-13H2,1-3H3,(H,25,28)(H,30,31)(H4,23,24,26)/t16-,18+,19+/m0/s1

InChIKey

MWFDJWINITVGDL-QXAKKESOSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[nonyl(propyl)carbamoyl]-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]+	454.30238	218.4
[M+Na]+	476.28432	216.6
[M-H]-	452.28782	220.9
[M+NH4]+	471.32892	224.1
[M+K]+	492.25826	217.4
[M+H-H2O]+	436.29236	208.3
[M+HCOO]-	498.29330	236.7
[M+CH3COO]-	512.30895	252.5
[M+Na-2H]-	474.26977	211.2
[M]+	453.29455	218.7
[M]-	453.29565	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.30238

218.4

[M+Na]+

476.28432

216.6

[M-H]-

452.28782

220.9

[M+NH4]+

471.32892

224.1

[M+K]+

492.25826

217.4

[M+H-H2O]+

436.29236

208.3

[M+HCOO]-

498.29330

236.7

[M+CH3COO]-

512.30895

252.5

[M+Na-2H]-

474.26977

211.2

[M]+

453.29455

218.7

[M]-

453.29565

218.7

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

Carboxamide deriv. 5r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe