CID 487917

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

Structural Information

Molecular Formula
C24H33F2N3O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C24H33F2N3O7/c1-5-14(4)19(29-24(35)36-12-15-9-7-6-8-10-15)22(32)28-18(13(2)3)21(31)27-16(11-17(25)26)20(30)23(33)34/h6-10,13-14,16-19H,5,11-12H2,1-4H3,(H,27,31)(H,28,32)(H,29,35)(H,33,34)/t14-,16-,18-,19-/m0/s1
InChIKey
WQYXQIBASZHVOZ-CBVHJVASSA-N
Compound name
(3S)-5,5-difluoro-3-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-2-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

513.22864 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.23592 210.3
[M+Na]+ 536.21786 226.4
[M-H]- 512.22136 222.9
[M+NH4]+ 531.26246 224.8
[M+K]+ 552.19180 220.2
[M+H-H2O]+ 496.22590 211.5
[M+HCOO]- 558.22684 200.0
[M+CH3COO]- 572.24249 252.0
[M+Na-2H]- 534.20331 209.8
[M]+ 513.22809 202.0
[M]- 513.22919 202.0
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.