CID 492542

(3r)-3-[[(2s)-2-[[(2s,3s)-2-(benzyloxycarbonylamino)-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-pentanoic acid

Structural Information

Molecular Formula
C25H37F2N3O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)CC(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C25H37F2N3O6/c1-5-16(4)22(30-25(35)36-14-17-9-7-6-8-10-17)24(34)29-19(11-15(2)3)23(33)28-18(12-20(26)27)13-21(31)32/h6-10,15-16,18-20,22H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)/t16-,18-,19-,22-/m0/s1
InChIKey
DZERJEVGAUXAKW-FUOQNJDISA-N
Compound name
(3R)-5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.265 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.27228 226.4
[M+Na]+ 536.25422 222.3
[M-H]- 512.25772 224.5
[M+NH4]+ 531.29882 226.8
[M+K]+ 552.22816 223.1
[M+H-H2O]+ 496.26226 215.6
[M+HCOO]- 558.26320 205.6
[M+CH3COO]- 572.27885 252.4
[M+Na-2H]- 534.23967 214.6
[M]+ 513.26445 206.0
[M]- 513.26555 206.0
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.