CID 507428

3-[2-[2-[[(2s)-4,4-difluoro-2-[[(2s)-2-[[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid

Structural Information

Molecular Formula
C31H48F2N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=CC=CC=C1CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C31H48F2N4O7/c1-18(2)15-23(36-30(42)27(20(5)6)37-31(43)44-17-19(3)4)29(41)35-24(16-25(32)33)28(40)34-14-13-22-10-8-7-9-21(22)11-12-26(38)39/h7-10,18-20,23-25,27H,11-17H2,1-6H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)(H,38,39)/t23-,24-,27-/m0/s1
InChIKey
XJPRNXXJGBYXJB-DPZBCOQUSA-N
Compound name
3-[2-[2-[[(2S)-4,4-difluoro-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]pentanoyl]amino]butanoyl]amino]ethyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.3491 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35638 236.2
[M+Na]+ 649.33832 252.3
[M-H]- 625.34182 250.0
[M+NH4]+ 644.38292 251.2
[M+K]+ 665.31226 249.0
[M+H-H2O]+ 609.34636 239.7
[M+HCOO]- 671.34730 218.9
[M+CH3COO]- 685.36295 278.1
[M+Na-2H]- 647.32377 229.2
[M]+ 626.34855 225.8
[M]- 626.34965 225.8
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

No patent data available for this compound.