CID 491665

Schembl13708091

Structural Information

Molecular Formula
C43H57N5O8
SMILES
CC(C)(C)OC(=O)C(C1=CC=CC=C1)NC(=O)CNC(=O)C(=O)C(CC2CC2)NC(=O)C(CC3CC3)NC(=O)C(C4CCCCC4)NC(=O)CC5=CC=CC=C5
InChI
InChI=1S/C43H57N5O8/c1-43(2,3)56-42(55)37(31-17-11-6-12-18-31)48-35(50)26-44-41(54)38(51)32(23-28-19-20-28)45-39(52)33(24-29-21-22-29)46-40(53)36(30-15-9-5-10-16-30)47-34(49)25-27-13-7-4-8-14-27/h4,6-8,11-14,17-18,28-30,32-33,36-37H,5,9-10,15-16,19-26H2,1-3H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50)
InChIKey
PRDGWGAWOFJTFB-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

771.4207 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.42798 226.8
[M+Na]+ 794.40992 216.3
[M-H]- 770.41342 234.9
[M+NH4]+ 789.45452 212.2
[M+K]+ 810.38386 217.5
[M+H-H2O]+ 754.41796 222.8
[M+HCOO]- 816.41890 235.8
[M+CH3COO]- 830.43455 293.7
[M+Na-2H]- 792.39537 278.3
[M]+ 771.42015 279.0
[M]- 771.42125 279.0
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

patents stripe