PubChemLite - Diprotin a (C17H31N3O4)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N

InChI

InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

InChIKey

JNTMAZFVYNDPLB-PEDHHIEDSA-N

Compound name

(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic 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]+	342.23873	187.3
[M+Na]+	364.22067	186.8
[M-H]-	340.22417	186.3
[M+NH4]+	359.26527	198.9
[M+K]+	380.19461	186.8
[M+H-H2O]+	324.22871	180.0
[M+HCOO]-	386.22965	200.2
[M+CH3COO]-	400.24530	217.9
[M+Na-2H]-	362.20612	177.8
[M]+	341.23090	183.5
[M]-	341.23200	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.23873

187.3

[M+Na]+

364.22067

186.8

[M-H]-

340.22417

186.3

[M+NH4]+

359.26527

198.9

[M+K]+

380.19461

186.8

[M+H-H2O]+

324.22871

180.0

[M+HCOO]-

386.22965

200.2

[M+CH3COO]-

400.24530

217.9

[M+Na-2H]-

362.20612

177.8

[M]+

341.23090

183.5

[M]-

341.23200

183.5

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

Diprotin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe