PubChemLite - Chembl297633 (C28H38N2O5)

Structural Information

Molecular Formula

SMILES

CC[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/C28H38N2O5/c1-5-19(26(33)30-25-21-14-10-9-13-20(21)17-24(25)32)16-23(31)22(15-18-11-7-6-8-12-18)29-27(34)35-28(2,3)4/h6-14,19,22-25,31-32H,5,15-17H2,1-4H3,(H,29,34)(H,30,33)/t19-,22+,23+,24-,25+/m1/s1

InChIKey

ATVFETAYJRAMNU-UDEBCVQESA-N

Compound name

tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenylheptan-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]+	483.28536	219.7
[M+Na]+	505.26730	218.0
[M-H]-	481.27080	222.8
[M+NH4]+	500.31190	227.2
[M+K]+	521.24124	215.8
[M+H-H2O]+	465.27534	211.9
[M+HCOO]-	527.27628	232.0
[M+CH3COO]-	541.29193	240.5
[M+Na-2H]-	503.25275	215.2
[M]+	482.27753	219.3
[M]-	482.27863	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.28536

219.7

[M+Na]+

505.26730

218.0

[M-H]-

481.27080

222.8

[M+NH4]+

500.31190

227.2

[M+K]+

521.24124

215.8

[M+H-H2O]+

465.27534

211.9

[M+HCOO]-

527.27628

232.0

[M+CH3COO]-

541.29193

240.5

[M+Na-2H]-

503.25275

215.2

[M]+

482.27753

219.3

[M]-

482.27863

219.3

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

Chembl297633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe