CID 71454070

Chembl2204614

Structural Information

Molecular Formula
C28H37N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C28H37N3O7/c1-28(2,3)38-27(35)31-22(16-11-17-29-26(34)37-19-21-14-9-6-10-15-21)24(32)30-23(25(33)36-4)18-20-12-7-5-8-13-20/h5-10,12-15,22-23H,11,16-19H2,1-4H3,(H,29,34)(H,30,32)(H,31,35)/t22-,23-/m0/s1
InChIKey
NQJJSJZRXJBXHZ-GOTSBHOMSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.2631 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.27038 228.3
[M+Na]+ 550.25232 225.1
[M-H]- 526.25582 232.5
[M+NH4]+ 545.29692 231.5
[M+K]+ 566.22626 225.6
[M+H-H2O]+ 510.26036 217.7
[M+HCOO]- 572.26130 245.6
[M+CH3COO]- 586.27695 251.3
[M+Na-2H]- 548.23777 225.8
[M]+ 527.26255 232.3
[M]- 527.26365 232.3
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.