CID 455721

Chembl280421

Structural Information

Molecular Formula
C47H74N6O9
SMILES
CC(C)N(CC(=O)N(CC1=CC=CC=C1)CC(CN(CC2=CC=CC=C2)C(=O)CN(C(C)C)C(=O)CN(C(C)C)C(=O)OC(C)(C)C)O)C(=O)CN(C(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C47H74N6O9/c1-33(2)50(42(57)31-52(35(5)6)44(59)61-46(9,10)11)29-40(55)48(25-37-21-17-15-18-22-37)27-39(54)28-49(26-38-23-19-16-20-24-38)41(56)30-51(34(3)4)43(58)32-53(36(7)8)45(60)62-47(12,13)14/h15-24,33-36,39,54H,25-32H2,1-14H3
InChIKey
GQGXYLPARPQUGW-UHFFFAOYSA-N
Compound name
tert-butyl N-[2-[[2-[benzyl-[3-[benzyl-[2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]acetyl]-propan-2-ylamino]acetyl]amino]-2-hydroxypropyl]amino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]-N-propan-2-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.55176 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.55904 265.1
[M+Na]+ 889.54098 290.1
[M-H]- 865.54448 293.6
[M+NH4]+ 884.58558 302.2
[M+K]+ 905.51492 290.5
[M+H-H2O]+ 849.54902 274.2
[M+HCOO]- 911.54996 245.9
[M+CH3COO]- 925.56561 331.8
[M+Na-2H]- 887.52643 324.0
[M]+ 866.55121 268.4
[M]- 866.55231 268.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.