PubChemLite - 1,1-dimethylethyl (1s,3ar,6as)-2-[(2s)-2-[[(2s)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylate (C26H45N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@@H](C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)OC(C)(C)C)NC(=O)[C@H](C3CCCCC3)N

InChI

InChI=1S/C26H45N3O4/c1-25(2,3)21(28-22(30)19(27)16-11-8-7-9-12-16)23(31)29-15-17-13-10-14-18(17)20(29)24(32)33-26(4,5)6/h16-21H,7-15,27H2,1-6H3,(H,28,30)/t17-,18-,19-,20-,21+/m0/s1

InChIKey

LLEPKFITUHEOIF-UQVNRYHBSA-N

Compound name

tert-butyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

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]+	464.34828	215.6
[M+Na]+	486.33022	211.8
[M-H]-	462.33372	218.6
[M+NH4]+	481.37482	225.6
[M+K]+	502.30416	211.3
[M+H-H2O]+	446.33826	210.0
[M+HCOO]-	508.33920	221.9
[M+CH3COO]-	522.35485	239.9
[M+Na-2H]-	484.31567	207.3
[M]+	463.34045	209.0
[M]-	463.34155	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.34828

215.6

[M+Na]+

486.33022

211.8

[M-H]-

462.33372

218.6

[M+NH4]+

481.37482

225.6

[M+K]+

502.30416

211.3

[M+H-H2O]+

446.33826

210.0

[M+HCOO]-

508.33920

221.9

[M+CH3COO]-

522.35485

239.9

[M+Na-2H]-

484.31567

207.3

[M]+

463.34045

209.0

[M]-

463.34155

209.0

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

1,1-dimethylethyl (1s,3ar,6as)-2-[(2s)-2-[[(2s)-2-amino-2-cyclohexylacetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe