PubChemLite - Tert-butyl n-[3-[benzyl-[3-[benzyl-[3-(tert-butoxycarbonylamino)propanoyl]amino]-2-hydroxy-propyl]amino]-3-oxo-propyl]carbamate (C33H48N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)CCNC(=O)OC(C)(C)C)O

InChI

InChI=1S/C33H48N4O7/c1-32(2,3)43-30(41)34-19-17-28(39)36(21-25-13-9-7-10-14-25)23-27(38)24-37(22-26-15-11-8-12-16-26)29(40)18-20-35-31(42)44-33(4,5)6/h7-16,27,38H,17-24H2,1-6H3,(H,34,41)(H,35,42)

InChIKey

LGUUDVPNHJISKL-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[benzyl-[3-[benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-hydroxypropyl]amino]-3-oxopropyl]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]+	613.35958	249.1
[M+Na]+	635.34152	243.4
[M-H]-	611.34502	254.0
[M+NH4]+	630.38612	240.8
[M+K]+	651.31546	245.9
[M+H-H2O]+	595.34956	238.3
[M+HCOO]-	657.35050	230.4
[M+CH3COO]-	671.36615	273.1
[M+Na-2H]-	633.32697	246.2
[M]+	612.35175	254.7
[M]-	612.35285	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.35958

249.1

[M+Na]+

635.34152

243.4

[M-H]-

611.34502

254.0

[M+NH4]+

630.38612

240.8

[M+K]+

651.31546

245.9

[M+H-H2O]+

595.34956

238.3

[M+HCOO]-

657.35050

230.4

[M+CH3COO]-

671.36615

273.1

[M+Na-2H]-

633.32697

246.2

[M]+

612.35175

254.7

[M]-

612.35285

254.7

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

Tert-butyl n-[3-[benzyl-[3-[benzyl-[3-(tert-butoxycarbonylamino)propanoyl]amino]-2-hydroxy-propyl]amino]-3-oxo-propyl]carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe