CID 465753

Furan meoco(meso2-val)phe epoxy deriv.

Structural Information

Molecular Formula
C35H45N3O8S
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)OCC4=CC=CO4
InChI
InChI=1S/C35H45N3O8S/c1-23(2)27(19-24-13-8-6-9-14-24)36-30(39)21-29-31(46-29)28(20-25-15-10-7-11-16-25)37-33(40)32(35(3,4)47(5,42)43)38-34(41)45-22-26-17-12-18-44-26/h6-18,23,27-29,31-32H,19-22H2,1-5H3,(H,36,39)(H,37,40)(H,38,41)/t27?,28-,29-,31+,32+/m0/s1
InChIKey
LUGOFZLUPPHCDF-NOXWWCNXSA-N
Compound name
furan-2-ylmethyl N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3S)-3-[2-[(3-methyl-1-phenylbutan-2-yl)amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.2927 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.29998 240.4
[M+Na]+ 690.28192 237.0
[M-H]- 666.28542 251.8
[M+NH4]+ 685.32652 233.3
[M+K]+ 706.25586 238.1
[M+H-H2O]+ 650.28996 233.0
[M+HCOO]- 712.29090 249.6
[M+CH3COO]- 726.30655 274.5
[M+Na-2H]- 688.26737 239.2
[M]+ 667.29215 250.0
[M]- 667.29325 250.0
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.