CID 465223

Chembl71514

Structural Information

Molecular Formula
C45H56N4O7
SMILES
CC(C)C(C(=O)N[C@H](CC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C(C(C)C)NC(=O)OCC2=CC=CC=C2)O)CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C45H56N4O7/c1-31(2)40(48-44(53)55-29-35-21-13-7-14-22-35)42(51)46-37(27-33-17-9-5-10-18-33)25-26-39(50)38(28-34-19-11-6-12-20-34)47-43(52)41(32(3)4)49-45(54)56-30-36-23-15-8-16-24-36/h5-24,31-32,37-41,50H,25-30H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t37-,38+,39-,40?,41?/m1/s1
InChIKey
XERRRCCSSSNXRN-WHRDDILTSA-N
Compound name
benzyl N-[1-[[(2S,3R,6R)-3-hydroxy-6-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,7-diphenylheptan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.4149 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.42218 279.6
[M+Na]+ 787.40412 266.9
[M-H]- 763.40762 285.4
[M+NH4]+ 782.44872 269.9
[M+K]+ 803.37806 268.8
[M+H-H2O]+ 747.41216 266.1
[M+HCOO]- 809.41310 289.2
[M+CH3COO]- 823.42875 297.2
[M+Na-2H]- 785.38957 269.7
[M]+ 764.41435 278.8
[M]- 764.41545 278.8
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.