CID 465758

Furan-menhco(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C35H46N4O7S
SMILES
CC(C)C(CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)NCC4=CC=CO4
InChI
InChI=1S/C35H46N4O7S/c1-23(2)27(19-24-13-8-6-9-14-24)37-30(40)21-29-31(46-29)28(20-25-15-10-7-11-16-25)38-33(41)32(35(3,4)47(5,43)44)39-34(42)36-22-26-17-12-18-45-26/h6-18,23,27-29,31-32H,19-22H2,1-5H3,(H,37,40)(H,38,41)(H2,36,39,42)/t27?,28-,29-,31+,32+/m0/s1
InChIKey
LRJIAFUZDZEJIH-NOXWWCNXSA-N
Compound name
(2R)-2-(furan-2-ylmethylcarbamoylamino)-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[(3-methyl-1-phenylbutan-2-yl)amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.3087 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.31598 239.4
[M+Na]+ 689.29792 235.4
[M-H]- 665.30142 250.7
[M+NH4]+ 684.34252 232.2
[M+K]+ 705.27186 235.9
[M+H-H2O]+ 649.30596 231.9
[M+HCOO]- 711.30690 249.4
[M+CH3COO]- 725.32255 277.6
[M+Na-2H]- 687.28337 238.9
[M]+ 666.30815 247.1
[M]- 666.30925 247.1
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.