PubChemLite - [2-(benzyl-{3-[benzyl-(3-tert-butoxycarbonylamino-propanoyl)-amino]-2-oxo-propyl}-carbamoyl)-ethyl]- carbamic acid tert-butyl ester (C33H46N4O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H46N4O7/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/h7-16H,17-24H2,1-6H3,(H,34,41)(H,35,42)

InChIKey

GQFJOWZOOVPHKI-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[benzyl-[3-[benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-oxopropyl]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]+	611.34398	248.6
[M+Na]+	633.32592	243.6
[M-H]-	609.32942	240.3
[M+NH4]+	628.37052	243.4
[M+K]+	649.29986	246.1
[M+H-H2O]+	593.33396	237.5
[M+HCOO]-	655.33490	232.8
[M+CH3COO]-	669.35055	274.4
[M+Na-2H]-	631.31137	246.0
[M]+	610.33615	255.3
[M]-	610.33725	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.34398

248.6

[M+Na]+

633.32592

243.6

[M-H]-

609.32942

240.3

[M+NH4]+

628.37052

243.4

[M+K]+

649.29986

246.1

[M+H-H2O]+

593.33396

237.5

[M+HCOO]-

655.33490

232.8

[M+CH3COO]-

669.35055

274.4

[M+Na-2H]-

631.31137

246.0

[M]+

610.33615

255.3

[M]-

610.33725

255.3

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

[2-(benzyl-{3-[benzyl-(3-tert-butoxycarbonylamino-propanoyl)-amino]-2-oxo-propyl}-carbamoyl)-ethyl]- carbamic acid tert-butyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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