CID 475981

5(s)-(n-benzyloxycarbonyl-l-asparaginyl)-amino-3,3-difluoro-1,6-diphenyl-4-oxo-hexane

Structural Information

Molecular Formula
C30H30F2N2O6
SMILES
C1=CC=C(C=C1)CCC(C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)OCC3=CC=CC=C3)(F)F
InChI
InChI=1S/C30H30F2N2O6/c31-30(32,17-16-21-10-4-1-5-11-21)27(37)24(18-22-12-6-2-7-13-22)33-28(38)25(19-26(35)36)34-29(39)40-20-23-14-8-3-9-15-23/h1-15,24-25H,16-20H2,(H,33,38)(H,34,39)(H,35,36)/t24-,25-/m0/s1
InChIKey
KNNGXUKATUKZRN-DQEYMECFSA-N
Compound name
(3S)-4-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2072 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.21448 229.1
[M+Na]+ 575.19642 226.4
[M-H]- 551.19992 232.1
[M+NH4]+ 570.24102 229.7
[M+K]+ 591.17036 223.5
[M+H-H2O]+ 535.20446 216.2
[M+HCOO]- 597.20540 241.8
[M+CH3COO]- 611.22105 251.2
[M+Na-2H]- 573.18187 225.8
[M]+ 552.20665 226.7
[M]- 552.20775 226.7
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.