CID 455722

Chembl23356

Structural Information

Molecular Formula
C53H70N6O9
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)OCC3=CC=CC=C3)O)C(=O)CN(C(C)C)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C53H70N6O9/c1-39(2)56(50(63)35-58(41(5)6)52(65)67-37-45-25-17-11-18-26-45)33-48(61)54(29-43-21-13-9-14-22-43)31-47(60)32-55(30-44-23-15-10-16-24-44)49(62)34-57(40(3)4)51(64)36-59(42(7)8)53(66)68-38-46-27-19-12-20-28-46/h9-28,39-42,47,60H,29-38H2,1-8H3
InChIKey
BTRJYNNCXIAMSP-UHFFFAOYSA-N
Compound name
benzyl N-[2-[[2-[benzyl-[3-[benzyl-[2-[[2-[phenylmethoxycarbonyl(propan-2-yl)amino]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

934.52045 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.52773 309.3
[M+Na]+ 957.50967 312.9
[M-H]- 933.51317 320.0
[M+NH4]+ 952.55427 315.1
[M+K]+ 973.48361 299.1
[M+H-H2O]+ 917.51771 284.7
[M+HCOO]- 979.51865 314.8
[M+CH3COO]- 993.53430 339.3
[M+Na-2H]- 955.49512 347.6
[M]+ 934.51990 367.2
[M]- 934.52100 367.2
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.