PubChemLite - 132565-15-2 (C32H40N2O4)

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)NCCC3=CC=CC=C3)O

InChI

InChI=1S/C32H40N2O4/c1-32(2,3)38-31(37)34-28(22-26-17-11-6-12-18-26)29(35)23-27(21-25-15-9-5-10-16-25)30(36)33-20-19-24-13-7-4-8-14-24/h4-18,27-29,35H,19-23H2,1-3H3,(H,33,36)(H,34,37)/t27-,28+,29+/m1/s1

InChIKey

OGUBVLIFQZTDDU-ULNSLHSMSA-N

Compound name

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-oxo-1-phenyl-6-(2-phenylethylamino)hexan-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]+	517.30608	230.1
[M+Na]+	539.28802	226.6
[M-H]-	515.29152	235.5
[M+NH4]+	534.33262	233.0
[M+K]+	555.26196	223.1
[M+H-H2O]+	499.29606	218.9
[M+HCOO]-	561.29700	244.5
[M+CH3COO]-	575.31265	247.4
[M+Na-2H]-	537.27347	227.4
[M]+	516.29825	229.6
[M]-	516.29935	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.30608

230.1

[M+Na]+

539.28802

226.6

[M-H]-

515.29152

235.5

[M+NH4]+

534.33262

233.0

[M+K]+

555.26196

223.1

[M+H-H2O]+

499.29606

218.9

[M+HCOO]-

561.29700

244.5

[M+CH3COO]-

575.31265

247.4

[M+Na-2H]-

537.27347

227.4

[M]+

516.29825

229.6

[M]-

516.29935

229.6

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

132565-15-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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