PubChemLite - 1-[3,3-dimethyl-2-(2-methylamino-propionylamino)-butyryl]-pyrrolidine-2-carboxylic acid(1,2,3,4-tetrahydro-naphthalen-1-yl)-amide (C25H38N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCC3=CC=CC=C23)C(C)(C)C)NC

InChI

InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1

InChIKey

JUJIMRZGUBTJRV-NASSWSRMSA-N

Compound name

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

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]+	443.30168	208.7
[M+Na]+	465.28362	206.3
[M-H]-	441.28712	212.6
[M+NH4]+	460.32822	217.6
[M+K]+	481.25756	204.4
[M+H-H2O]+	425.29166	200.4
[M+HCOO]-	487.29260	220.5
[M+CH3COO]-	501.30825	240.2
[M+Na-2H]-	463.26907	204.4
[M]+	442.29385	203.1
[M]-	442.29495	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.30168

208.7

[M+Na]+

465.28362

206.3

[M-H]-

441.28712

212.6

[M+NH4]+

460.32822

217.6

[M+K]+

481.25756

204.4

[M+H-H2O]+

425.29166

200.4

[M+HCOO]-

487.29260

220.5

[M+CH3COO]-

501.30825

240.2

[M+Na-2H]-

463.26907

204.4

[M]+

442.29385

203.1

[M]-

442.29495

203.1

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

1-[3,3-dimethyl-2-(2-methylamino-propionylamino)-butyryl]-pyrrolidine-2-carboxylic acid(1,2,3,4-tetrahydro-naphthalen-1-yl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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