PubChemLite - Carboxamide deriv. 4h (C15H23N3O5)

Structural Information

Molecular Formula

SMILES

CC1CCC(N1C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C)C

InChI

InChI=1S/C15H23N3O5/c1-7-4-5-8(2)18(7)14(20)13-12(17-9(3)19)10(16)6-11(23-13)15(21)22/h6-8,10,12-13H,4-5,16H2,1-3H3,(H,17,19)(H,21,22)/t7?,8?,10-,12+,13+/m0/s1

InChIKey

PHYBFKLXQMCMNU-XFWWHTIISA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-(2,5-dimethylpyrrolidine-1-carbonyl)-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]+	326.17104	177.6
[M+Na]+	348.15298	181.6
[M-H]-	324.15648	181.7
[M+NH4]+	343.19758	189.3
[M+K]+	364.12692	180.9
[M+H-H2O]+	308.16102	170.5
[M+HCOO]-	370.16196	192.7
[M+CH3COO]-	384.17761	212.9
[M+Na-2H]-	346.13843	172.5
[M]+	325.16321	174.0
[M]-	325.16431	174.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.17104

177.6

[M+Na]+

348.15298

181.6

[M-H]-

324.15648

181.7

[M+NH4]+

343.19758

189.3

[M+K]+

364.12692

180.9

[M+H-H2O]+

308.16102

170.5

[M+HCOO]-

370.16196

192.7

[M+CH3COO]-

384.17761

212.9

[M+Na-2H]-

346.13843

172.5

[M]+

325.16321

174.0

[M]-

325.16431

174.0

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

Carboxamide deriv. 4h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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