PubChemLite - Chembl68267 (C33H49N3O5)

Structural Information

Molecular Formula

SMILES

CCCC(CCC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C

InChI

InChI=1S/C33H49N3O5/c1-6-14-26(15-7-2)35-30(38)21-27(33(3,4)5)31(39)34-22-29(37)28(20-24-16-10-8-11-17-24)36-32(40)41-23-25-18-12-9-13-19-25/h8-13,16-19,26-29,37H,6-7,14-15,20-23H2,1-5H3,(H,34,39)(H,35,38)(H,36,40)/t27-,28-,29+/m0/s1

InChIKey

QOXURAUXAXPSPD-YTCPBCGMSA-N

Compound name

benzyl N-[(2S,3R)-4-[[(2R)-2-[2-(heptan-4-ylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]amino]-3-hydroxy-1-phenylbutan-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]+	568.37453	245.3
[M+Na]+	590.35647	239.2
[M-H]-	566.35997	247.1
[M+NH4]+	585.40107	246.2
[M+K]+	606.33041	237.8
[M+H-H2O]+	550.36451	234.7
[M+HCOO]-	612.36545	257.8
[M+CH3COO]-	626.38110	261.8
[M+Na-2H]-	588.34192	238.2
[M]+	567.36670	246.6
[M]-	567.36780	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.37453

245.3

[M+Na]+

590.35647

239.2

[M-H]-

566.35997

247.1

[M+NH4]+

585.40107

246.2

[M+K]+

606.33041

237.8

[M+H-H2O]+

550.36451

234.7

[M+HCOO]-

612.36545

257.8

[M+CH3COO]-

626.38110

261.8

[M+Na-2H]-

588.34192

238.2

[M]+

567.36670

246.6

[M]-

567.36780

246.6

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

Chembl68267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe