PubChemLite - Schembl16998942 (C21H30N4O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1CCCCCCC1)NC(=O)N2[C@@H]([C@H](C2=O)CC3=CC(=NC=C3)N)C(=O)O

InChI

InChI=1S/C21H30N4O4/c1-13(15-7-5-3-2-4-6-8-15)24-21(29)25-18(20(27)28)16(19(25)26)11-14-9-10-23-17(22)12-14/h9-10,12-13,15-16,18H,2-8,11H2,1H3,(H2,22,23)(H,24,29)(H,27,28)/t13-,16-,18+/m1/s1

InChIKey

QPVLDUCHRPJGCJ-QBIMZIAESA-N

Compound name

(2S,3R)-3-[(2-aminopyridin-4-yl)methyl]-1-[[(1R)-1-cyclooctylethyl]carbamoyl]-4-oxoazetidine-2-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]+	403.23398	166.5
[M+Na]+	425.21592	168.0
[M-H]-	401.21942	168.4
[M+NH4]+	420.26052	166.8
[M+K]+	441.18986	169.3
[M+H-H2O]+	385.22396	158.6
[M+HCOO]-	447.22490	171.7
[M+CH3COO]-	461.24055	242.1
[M+Na-2H]-	423.20137	163.0
[M]+	402.22615	167.3
[M]-	402.22725	167.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.23398

166.5

[M+Na]+

425.21592

168.0

[M-H]-

401.21942

168.4

[M+NH4]+

420.26052

166.8

[M+K]+

441.18986

169.3

[M+H-H2O]+

385.22396

158.6

[M+HCOO]-

447.22490

171.7

[M+CH3COO]-

461.24055

242.1

[M+Na-2H]-

423.20137

163.0

[M]+

402.22615

167.3

[M]-

402.22725

167.3

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

Schembl16998942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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