PubChemLite - [5-(benzyl-{3-[benzyl-(6-tert-butoxycarbonylamino-hexanoyl)-amino]-2-hydroxy-propyl}-carbamoyl)-pentyl]-carbamic acid tert-butyl ester (C39H60N4O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCCCCC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)CCCCCNC(=O)OC(C)(C)C)O

InChI

InChI=1S/C39H60N4O7/c1-38(2,3)49-36(47)40-25-17-9-15-23-34(45)42(27-31-19-11-7-12-20-31)29-33(44)30-43(28-32-21-13-8-14-22-32)35(46)24-16-10-18-26-41-37(48)50-39(4,5)6/h7-8,11-14,19-22,33,44H,9-10,15-18,23-30H2,1-6H3,(H,40,47)(H,41,48)

InChIKey

HGYVTWFJCDMWCW-UHFFFAOYSA-N

Compound name

tert-butyl N-[6-[benzyl-[3-[benzyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-hydroxypropyl]amino]-6-oxohexyl]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]+	697.45348	244.7
[M+Na]+	719.43542	261.7
[M-H]-	695.43892	255.8
[M+NH4]+	714.48002	259.5
[M+K]+	735.40936	255.9
[M+H-H2O]+	679.44346	246.1
[M+HCOO]-	741.44440	246.9
[M+CH3COO]-	755.46005	289.3
[M+Na-2H]-	717.42087	236.1
[M]+	696.44565	241.7
[M]-	696.44675	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.45348

244.7

[M+Na]+

719.43542

261.7

[M-H]-

695.43892

255.8

[M+NH4]+

714.48002

259.5

[M+K]+

735.40936

255.9

[M+H-H2O]+

679.44346

246.1

[M+HCOO]-

741.44440

246.9

[M+CH3COO]-

755.46005

289.3

[M+Na-2H]-

717.42087

236.1

[M]+

696.44565

241.7

[M]-

696.44675

241.7

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

[5-(benzyl-{3-[benzyl-(6-tert-butoxycarbonylamino-hexanoyl)-amino]-2-hydroxy-propyl}-carbamoyl)-pentyl]-carbamic acid tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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