CID 3010824

Wo-00132691

Structural Information

Molecular Formula
C41H48N4O10
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C(C1=CC(=CC=C1)OC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@@H]4CCCC[C@H]4C(=O)O
InChI
InChI=1S/C41H48N4O10/c1-24(2)20-32(37(42)49)43-39(51)33(23-34(46)47)44-40(52)36(45-38(50)29-18-9-10-19-30(29)41(53)54)27-16-11-17-28(21-27)55-35(48)22-31(25-12-5-3-6-13-25)26-14-7-4-8-15-26/h3-8,11-17,21,24,29-33,36H,9-10,18-20,22-23H2,1-2H3,(H2,42,49)(H,43,51)(H,44,52)(H,45,50)(H,46,47)(H,53,54)/t29-,30-,32+,33+,36?/m1/s1
InChIKey
MQIRIFONAQEMJG-JVRMUSJMSA-N
Compound name
trans-(1R,2R)-2-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-[3-(3,3-diphenylpropanoyloxy)phenyl]-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.33704 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.34432 267.0
[M+Na]+ 779.32626 269.2
[M-H]- 755.32976 272.5
[M+NH4]+ 774.37086 270.8
[M+K]+ 795.30020 260.9
[M+H-H2O]+ 739.33430 243.3
[M+HCOO]- 801.33524 271.6
[M+CH3COO]- 815.35089 297.2
[M+Na-2H]- 777.31171 300.1
[M]+ 756.33649 308.0
[M]- 756.33759 308.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.