PubChemLite - Chembl297349 (C27H36N2O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O

InChI

InChI=1S/C27H36N2O5/c1-17(25(32)29-24-20-13-9-8-12-19(20)16-23(24)31)14-22(30)21(15-18-10-6-5-7-11-18)28-26(33)34-27(2,3)4/h5-13,17,21-24,30-31H,14-16H2,1-4H3,(H,28,33)(H,29,32)/t17-,21+,22+,23-,24+/m1/s1

InChIKey

RKBFUEKWXAXYBO-RNBKDOAQSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-methyl-6-oxo-1-phenylhexan-2-yl]carbamate

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]+	469.26970	215.3
[M+Na]+	491.25164	214.1
[M-H]-	467.25514	218.6
[M+NH4]+	486.29624	223.4
[M+K]+	507.22558	212.0
[M+H-H2O]+	451.25968	207.7
[M+HCOO]-	513.26062	228.0
[M+CH3COO]-	527.27627	237.6
[M+Na-2H]-	489.23709	211.3
[M]+	468.26187	214.5
[M]-	468.26297	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.26970

215.3

[M+Na]+

491.25164

214.1

[M-H]-

467.25514

218.6

[M+NH4]+

486.29624

223.4

[M+K]+

507.22558

212.0

[M+H-H2O]+

451.25968

207.7

[M+HCOO]-

513.26062

228.0

[M+CH3COO]-

527.27627

237.6

[M+Na-2H]-

489.23709

211.3

[M]+

468.26187

214.5

[M]-

468.26297

214.5

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

Chembl297349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe