CID 492540

L-leucinamide, n-[(phenylmethoxy)carbonyl]-l-isoleucyl-n1-[(1s)-1-(2,2-difluoroethyl)-3-methoxy-2,3-dioxopropyl]-

Structural Information

Molecular Formula
C26H37F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)OC)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C26H37F2N3O7/c1-6-16(4)21(31-26(36)38-14-17-10-8-7-9-11-17)24(34)30-19(12-15(2)3)23(33)29-18(13-20(27)28)22(32)25(35)37-5/h7-11,15-16,18-21H,6,12-14H2,1-5H3,(H,29,33)(H,30,34)(H,31,36)/t16-,18-,19-,21-/m0/s1
InChIKey
BNMLOEIVIMHGKK-WBKMXMRLSA-N
Compound name
methyl (3S)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.25995 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.26723 219.2
[M+Na]+ 564.24917 236.1
[M-H]- 540.25267 231.8
[M+NH4]+ 559.29377 236.1
[M+K]+ 580.22311 230.5
[M+H-H2O]+ 524.25721 225.2
[M+HCOO]- 586.25815 209.8
[M+CH3COO]- 600.27380 258.9
[M+Na-2H]- 562.23462 214.6
[M]+ 541.25940 212.1
[M]- 541.26050 212.1
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.