PubChemLite - L-689428 (C34H42N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N(C)[C@@H]3[C@@H](CC4=CC=CC=C34)O)O

InChI

InChI=1S/C34H42N2O5/c1-34(2,3)41-33(40)35-28(20-24-15-9-6-10-16-24)29(37)22-26(19-23-13-7-5-8-14-23)32(39)36(4)31-27-18-12-11-17-25(27)21-30(31)38/h5-18,26,28-31,37-38H,19-22H2,1-4H3,(H,35,40)/t26-,28+,29+,30-,31+/m1/s1

InChIKey

SHBRIUZJADVDHY-RWUKFNQSSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-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]+	559.31668	237.3
[M+Na]+	581.29862	233.9
[M-H]-	557.30212	244.2
[M+NH4]+	576.34322	241.4
[M+K]+	597.27256	232.1
[M+H-H2O]+	541.30666	227.8
[M+HCOO]-	603.30760	249.2
[M+CH3COO]-	617.32325	256.7
[M+Na-2H]-	579.28407	231.8
[M]+	558.30885	237.4
[M]-	558.30995	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.31668

237.3

[M+Na]+

581.29862

233.9

[M-H]-

557.30212

244.2

[M+NH4]+

576.34322

241.4

[M+K]+

597.27256

232.1

[M+H-H2O]+

541.30666

227.8

[M+HCOO]-

603.30760

249.2

[M+CH3COO]-

617.32325

256.7

[M+Na-2H]-

579.28407

231.8

[M]+

558.30885

237.4

[M]-

558.30995

237.4

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

L-689428

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe