CID 71457587

Chembl2204616

Structural Information

Molecular Formula
C24H37N3O7
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@@H](CCCNC(=O)OCC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C24H37N3O7/c1-16(2)19(21(29)32-6)27-20(28)18(26-23(31)34-24(3,4)5)13-10-14-25-22(30)33-15-17-11-8-7-9-12-17/h7-9,11-12,16,18-19H,10,13-15H2,1-6H3,(H,25,30)(H,26,31)(H,27,28)/t18-,19+/m1/s1
InChIKey
ANJCBERYOTUAJP-MOPGFXCFSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.26315 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.27043 217.6
[M+Na]+ 502.25237 215.2
[M-H]- 478.25587 219.0
[M+NH4]+ 497.29697 223.1
[M+K]+ 518.22631 217.2
[M+H-H2O]+ 462.26041 208.7
[M+HCOO]- 524.26135 212.7
[M+CH3COO]- 538.27700 244.5
[M+Na-2H]- 500.23782 212.9
[M]+ 479.26260 222.3
[M]- 479.26370 222.3
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.